diff --git a/docs/_sources/changelog.rst.txt b/docs/_sources/changelog.rst.txt index 15465df7b..e056043b0 100644 --- a/docs/_sources/changelog.rst.txt +++ b/docs/_sources/changelog.rst.txt @@ -5,6 +5,13 @@ matminer Changelog ================== +**v0.5.7** + +* remove SOAP normalization flag (K. Murakoa) +* fix precheck - Miedema and YangSolidSolution (Q. Wang) +* improvements to Miedema - default structure types, docs (Q. Wang) +* fix CGCNN optimizer (Q. Wang) + **v0.5.6** * add Global Instability Index featurizer (N. Wagner) diff --git a/docs/_sources/index.rst.txt b/docs/_sources/index.rst.txt index 1db85d877..8960c79fb 100644 --- a/docs/_sources/index.rst.txt +++ b/docs/_sources/index.rst.txt @@ -14,6 +14,8 @@ matminer works with the `pandas `_ data format in ord matminer is `open source `_ via a BSD-style license. +If you like matminer, you might also check out `automatminer `_ which automatically fits a machine learning pipeline to your problem using matminer descriptors. + ------------------- Installing matminer diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js index d192543e9..b96ed7b6b 100644 --- a/docs/_static/documentation_options.js +++ b/docs/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '0.5.6', + VERSION: '0.5.7', LANGUAGE: 'None', COLLAPSE_INDEX: false, FILE_SUFFIX: '.html', diff --git a/docs/changelog.html b/docs/changelog.html index e5e4e80d9..79bae7778 100644 --- a/docs/changelog.html +++ b/docs/changelog.html @@ -6,7 +6,7 @@ - MatMiner Changelog — matminer 0.5.6 documentation + MatMiner Changelog — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -39,6 +39,13 @@

    Navigation

    matminer Changelog

    +

    v0.5.7

    +
      +
    • remove SOAP normalization flag (K. Murakoa)
      • +
    • fix precheck - Miedema and YangSolidSolution (Q. Wang)
      • +
    • improvements to Miedema - default structure types, docs (Q. Wang)
      • +
    • fix CGCNN optimizer (Q. Wang)
      • +

    v0.5.6

    diff --git a/docs/contributors.html b/docs/contributors.html index b7c4fe50a..be773d5fb 100644 --- a/docs/contributors.html +++ b/docs/contributors.html @@ -6,7 +6,7 @@ - MatMiner Contributors — matminer 0.5.6 documentation + MatMiner Contributors — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -144,7 +144,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • diff --git a/docs/dataset_addition_guide.html b/docs/dataset_addition_guide.html index 288017662..796a74e36 100644 --- a/docs/dataset_addition_guide.html +++ b/docs/dataset_addition_guide.html @@ -6,7 +6,7 @@ - Guide to adding datasets to matminer — matminer 0.5.6 documentation + Guide to adding datasets to matminer — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -333,7 +333,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • diff --git a/docs/dataset_summary.html b/docs/dataset_summary.html index 6213ebfb1..0afea84f0 100644 --- a/docs/dataset_summary.html +++ b/docs/dataset_summary.html @@ -6,7 +6,7 @@ - Datasets Available in Matminer — matminer 0.5.6 documentation + Datasets Available in Matminer — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -1907,7 +1907,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • diff --git a/docs/example_bulkmod.html b/docs/example_bulkmod.html index 060ed06c4..665e4da77 100644 --- a/docs/example_bulkmod.html +++ b/docs/example_bulkmod.html @@ -6,7 +6,7 @@ - Predicting bulk moduli with matminer — matminer 0.5.6 documentation + Predicting bulk moduli with matminer — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -361,7 +361,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • diff --git a/docs/featurizer_summary.html b/docs/featurizer_summary.html index ab3fac587..4f41c0b9a 100644 --- a/docs/featurizer_summary.html +++ b/docs/featurizer_summary.html @@ -6,7 +6,7 @@ - Table of Featurizers — matminer 0.5.6 documentation + Table of Featurizers — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -501,7 +501,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • diff --git a/docs/genindex.html b/docs/genindex.html index 85eb884c2..2429ef9d3 100644 --- a/docs/genindex.html +++ b/docs/genindex.html @@ -7,7 +7,7 @@ - Index — matminer 0.5.6 documentation + Index — matminer 0.5.7 documentation @@ -29,7 +29,7 @@

    Navigation

  • modules |
    • -
  • matminer 0.5.6 documentation »
    • +
  • matminer 0.5.7 documentation »
    • @@ -78,6 +78,10 @@

    _

  • (matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MP.MPDataRetrieval method) +
    • +
  • (matminer.data_retrieval.retrieve_MPDS.APIError method) +
    • +
  • (matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MongoDB.MongoDataRetrieval method)
    • @@ -286,12 +290,16 @@

    A

  • (matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MP.MPDataRetrieval method) +
    • +
  • (matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MongoDB.MongoDataRetrieval method)
  • get_dataframe() (matminer.data_retrieval.retrieve_base.BaseDataRetrieval method) @@ -1140,14 +1158,16 @@

    G

  • (matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MP.MPDataRetrieval method) +
    • +
  • (matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval method)
  • (matminer.data_retrieval.retrieve_MongoDB.MongoDataRetrieval method)
    • -
  • get_dataset_attribute() (in module matminer.datasets.dataset_retrieval) -
    • - +
    • matminer.featurizers.utils.tests (module)
    • matminer.featurizers.utils.tests.test_cgcnn (module) @@ -1669,6 +1695,8 @@

      M

    • maximum() (matminer.featurizers.utils.stats.PropertyStats static method)
    • MaximumPackingEfficiency (class in matminer.featurizers.structure) +
      • +
    • maxnpages (matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval attribute)
    • MDFDataRetrieval (class in matminer.data_retrieval.retrieve_MDF)
      • @@ -1697,6 +1725,10 @@

      M

    • MPDataRetrieval (class in matminer.data_retrieval.retrieve_MP)
    • MPDataRetrievalTest (class in matminer.data_retrieval.tests.test_retrieve_MP) +
      • +
    • MPDSDataRetrieval (class in matminer.data_retrieval.retrieve_MPDS) +
      • +
    • MPDSDataRetrievalTest (class in matminer.data_retrieval.tests.test_retrieve_MPDS)
    • MultiArgs2 (class in matminer.featurizers.tests.test_base)
      • @@ -1742,6 +1774,8 @@

      O

      P

      - + + + + + + +
      @@ -43,6 +43,7 @@

      matminerpandas data format in order to make various downstream machine learning libraries and tools available to materials science applications.

      matminer is open source via a BSD-style license.

      +

      If you like matminer, you might also check out automatminer which automatically fits a machine learning pipeline to your problem using matminer descriptors.

      Installing matminer

      To install matminer, follow the short installation tutorial.

      @@ -256,7 +257,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/installation.html b/docs/installation.html index bf598a7bb..7efb8ea84 100644 --- a/docs/installation.html +++ b/docs/installation.html @@ -6,7 +6,7 @@ - Installing matminer — matminer 0.5.6 documentation + Installing matminer — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -124,7 +124,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.data_retrieval.html b/docs/matminer.data_retrieval.html index f04917152..05d0d6aaf 100644 --- a/docs/matminer.data_retrieval.html +++ b/docs/matminer.data_retrieval.html @@ -6,7 +6,7 @@ - matminer.data_retrieval package — matminer 0.5.6 documentation + matminer.data_retrieval package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -49,7 +49,7 @@

      Subpackagesmatminer.data_retrieval.tests.test_retrieve_Citrine module
    • matminer.data_retrieval.tests.test_retrieve_MDF module
    • matminer.data_retrieval.tests.test_retrieve_MP module
      • -
    • matminer.data_retrieval.tests.test_retrieve_MPDS module
      • +
    • matminer.data_retrieval.tests.test_retrieve_MPDS module
    • matminer.data_retrieval.tests.test_retrieve_MongoDB module
    • Module contents
      • @@ -402,8 +402,177 @@

      matminer.data_retrieval.retrieve_AFLOW module -

      matminer.data_retrieval.retrieve_MPDS module

      +
      +

      matminer.data_retrieval.retrieve_MPDS module

      +
      +
      +exception matminer.data_retrieval.retrieve_MPDS.APIError(msg, code=0)
      +

      Bases: Exception

      +

      Simple error handling

      +
      +
      +__init__(msg, code=0)
      +

      Initialize self. See help(type(self)) for accurate signature.

      +
      + +
      + +
      +
      +class matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval(api_key=None, endpoint=None)
      +

      Bases: matminer.data_retrieval.retrieve_base.BaseDataRetrieval

      +

      Retrieves data from Materials Platform for Data Science (MPDS). +See api_link for more information.

      +

      Usage: +$>export MPDS_KEY=…

      +

      client = MPDSDataRetrieval()

      +

      dataframe = client.get_dataframe({“formula”:”SrTiO3”, “props”:”phonons”})

      +

      or +jsonobj = client.get_data(

      +
      +

      {“formula”:”SrTiO3”, “sgs”: 99, “props”:”atomic properties”}, +fields={

      +
      +
      ‘S’:[“entry”, “cell_abc”, “sg_n”, “setting”, “basis_noneq”, “els_noneq”]
      +

      }

      +
      +

      )

      +

      or +jsonobj = client.get_data({“formula”:”SrTiO3”}, fields=[])

      +

      If you use this data retrieval class, please additionally cite: +Blokhin, E., Villars, P., 2018. The PAULING FILE Project and Materials +Platform for Data Science: From Big Data Toward Materials Genome, +in: Andreoni, W., Yip, S. (Eds.), Handbook of Materials Modeling : +Methods: Theory and Modeling. Springer International Publishing, Cham, +pp. 1–26. https://doi.org/10.1007/978-3-319-42913-7_62-1

      +
      +
      +__init__(api_key=None, endpoint=None)
      +

      MPDS API consumer constructor

      +
      +
      Args:
      +
      api_key: (str) The MPDS API key, or None if the MPDS_KEY envvar is set +endpoint: (str) MPDS API gateway URL
      +
      +

      Returns: None

      +
      + +
      + +

      The link to comprehensive API documentation or data source.

      +
      +
      Returns:
      +
      (str): A link to the API documentation for this DataRetrieval class.
      +
      +
      + +
      +
      +chillouttime = 3
      +
      + +
      +
      +static compile_crystal(datarow, flavor='pmg')
      +

      Helper method for representing the MPDS crystal structures in two flavors: +either as a Pymatgen Structure object, or as an ASE Atoms object.

      +

      Attention! These two flavors are not compatible, e.g. +primitive vs. crystallographic cell is defaulted, +atoms wrapped or non-wrapped into the unit cell etc.

      +

      Note, that the crystal structures are not retrieved by default, +so one needs to specify the fields while retrieval:

      +
      +
        +
      • cell_abc
        • +
      • sg_n
        • +
      • setting
        • +
      • basis_noneq
        • +
      • els_noneq
        • +
      +
      +

      e.g. like this: {‘S’:[‘cell_abc’, ‘sg_n’, ‘setting’, ‘basis_noneq’, ‘els_noneq’]} +NB. occupancies are not considered.

      +
      +
      Args:
      +
      +
      datarow: (list) Required data to construct crystal structure:
      +
      [cell_abc, sg_n, setting, basis_noneq, els_noneq]
      +
      +

      flavor: (str) Either “pmg”, or “ase”

      +
      +
      Returns:
      +
        +
      • if flavor is pmg, returns Pymatgen Structure object
        • +
      • if flavor is ase, returns ASE Atoms object
        • +
      +
      +
      +
      + +
      +
      +default_properties = ('Phase', 'Formula', 'SG', 'Entry', 'Property', 'Units', 'Value')
      +
      + +
      +
      +endpoint = 'https://api.mpds.io/v0/download/facet'
      +
      + +
      +
      +get_data(criteria, phases=None, fields=None)
      +

      Retrieve data in JSON. +JSON is expected to be valid against the schema +at http://developer.mpds.io/mpds.schema.json

      +
      +
      Args:
      +
      +
      criteria (dict): Search query like {“categ_A”: “val_A”, “categ_B”: “val_B”},
      +

      documented at http://developer.mpds.io/#Categories +example: criteria={“elements”: “K-Ag”, “classes”: “iodide”,

      +
      +
      “props”: “heat capacity”, “lattices”: “cubic”}
      +
      +
      +

      phases (list): Phase IDs, according to the MPDS distinct phases concept +fields (dict): Data of interest for C-, S-, and P-entries,

      +
      +
      e.g. for phase diagrams: {‘C’: [‘naxes’, ‘arity’, ‘shapes’]}, +documented at http://developer.mpds.io/#JSON-schemata
      +
      +
      Returns:
      +
      List of dicts: C-, S-, and P-entries, the format is +documented at http://developer.mpds.io/#JSON-schemata
      +
      +
      + +
      +
      +get_dataframe(criteria, properties=('Phase', 'Formula', 'SG', 'Entry', 'Property', 'Units', 'Value'), **kwargs)
      +

      Retrieve data as a Pandas dataframe.

      +
      +
      Args:
      +
      criteria (dict): the same as criteria in get_data +properties ([str]): list of properties/titles to be included +**kwargs: other keyword arguments available in get_data
      +
      +

      Returns: (object) Pandas DataFrame object containing the results

      +
      + +
      +
      +maxnpages = 100
      +
      + +
      +
      +pagesize = 1000
      +
      + +
      +
      diff --git a/docs/matminer.data_retrieval.tests.html b/docs/matminer.data_retrieval.tests.html index 2bb943e69..0096a6cf9 100644 --- a/docs/matminer.data_retrieval.tests.html +++ b/docs/matminer.data_retrieval.tests.html @@ -6,7 +6,7 @@ - matminer.data_retrieval.tests package — matminer 0.5.6 documentation + matminer.data_retrieval.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -120,8 +120,25 @@

      matminer.data_retrieval.tests.test_retrieve_AFLOW module -

      matminer.data_retrieval.tests.test_retrieve_MPDS module

      +
      +

      matminer.data_retrieval.tests.test_retrieve_MPDS module

      +
      +
      +class matminer.data_retrieval.tests.test_retrieve_MPDS.MPDSDataRetrievalTest(methodName='runTest')
      +

      Bases: unittest.case.TestCase

      +
      +
      +setUp()
      +

      Hook method for setting up the test fixture before exercising it.

      +
      + +
      +
      +test_valid_answer()
      +
      + +
      +
      diff --git a/docs/matminer.datasets.html b/docs/matminer.datasets.html index c308e1819..d9dd02d8d 100644 --- a/docs/matminer.datasets.html +++ b/docs/matminer.datasets.html @@ -6,7 +6,7 @@ - matminer.datasets package — matminer 0.5.6 documentation + matminer.datasets package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -692,7 +692,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.datasets.tests.html b/docs/matminer.datasets.tests.html index e8633b584..0a5641459 100644 --- a/docs/matminer.datasets.tests.html +++ b/docs/matminer.datasets.tests.html @@ -6,7 +6,7 @@ - matminer.datasets.tests package — matminer 0.5.6 documentation + matminer.datasets.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -354,7 +354,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.featurizers.html b/docs/matminer.featurizers.html index c3d33f8d8..0c55040fb 100644 --- a/docs/matminer.featurizers.html +++ b/docs/matminer.featurizers.html @@ -6,7 +6,7 @@ - matminer.featurizers package — matminer 0.5.6 documentation + matminer.featurizers package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -1831,84 +1831,58 @@

      Submodules
      -class matminer.featurizers.composition.Miedema(struct_types='inter', ss_types='min', data_source='Miedema')
      +class matminer.featurizers.composition.Miedema(struct_types='all', ss_types='min', data_source='Miedema')

      Bases: matminer.featurizers.base.BaseFeaturizer

      Formation enthalpies of intermetallic compounds, from Miedema et al.

      Calculate the formation enthalpies of the intermetallic compound, solid solution and amorphous phase of a given composition, based on semi-empirical Miedema model (and some extensions), particularly for -transitional metal alloys. -Support elemental, binary and multicomponent alloys.

      -
      -
      For elemental/binary alloys, the formulation is based on the original +transitional metal alloys.

      +

      Support elemental, binary and multicomponent alloys. +For elemental/binary alloys, the formulation is based on the original works by Miedema et al. in 1980s; For multicomponent alloys, the formulation is basically the linear combination of sub-binary systems. This is reported to work well for -ternary alloys, but needs to be careful with quaternary alloys and more.

      +ternary alloys, but needs to be careful with quaternary alloys and more.

      Args:
      -
      struct_types (str or list of str): default=’inter’
      -
      if str, one target structure; -if list, a list of target structures. -e.g. -‘inter’: intermetallic compound -‘ss’: solid solution -‘amor’: amorphous phase -‘all’: same for [‘inter’, ‘ss’, ‘amor’] -[‘inter’, ‘ss’]: amorphous phase and solid solution, as an example
      -
      ss_types (str or list of str): only for ss, default=’min’
      -
      if str, one structure type of ss; -if list, a list of structure types of ss. -e.g. -‘fcc’: fcc solid solution -‘bcc’: bcc solid solution -‘hcp’: hcp solid solution +
      struct_types (str or [str]): default=’all’
      +
      ‘inter’: intermetallic compound; ‘ss’: solid solution +‘amor’: amorphous phase; ‘all’: same for [‘inter’, ‘ss’, ‘amor’] +[‘inter’, ‘ss’]: amorphous phase and solid solution
      +
      ss_types (str or [str]): only for ss, default=’min’
      +
      ‘fcc’: fcc solid solution; ‘bcc’: bcc solid solution +‘hcp’: hcp solid solution; ‘no_latt’: solid solution with no specific structure type ‘min’: min value of [‘fcc’, ‘bcc’, ‘hcp’, ‘no_latt’] ‘all’: same for [‘fcc’, ‘bcc’, ‘hcp’, ‘no_latt’] -[‘fcc’, ‘bcc’]: fcc and bcc solid solutions, as an example
      -
      data_source (str): default=’Miedema’, source of dataset
      -
      -
      ‘Miedema’: read from ‘Miedema.csv’
      -

      parameterized by Miedema et al. in 1980s, -containing parameters for 73 types of elements:

      -
      -
      ‘molar_volume’ -‘electron_density’ -‘electronegativity’ -‘valence_electrons’ -‘a_const’ -‘R_const’ -‘H_trans’ -‘compressibility’ -‘shear_modulus’ -‘melting_point’ -‘structural_stability’
      -
      -
      -
      +[‘fcc’, ‘bcc’]: fcc and bcc solid solutions
      +
      data_source (str): source of dataset, default=’Miedema’
      +
      ‘Miedema’: ‘Miedema.csv’ placed in “matminer/utils/data_files/” +parameterized for 73 elements by Miedema et al. in 1980s, containing +‘molar_volume’, ‘electron_density’, ‘electronegativity’ +‘valence_electrons’, ‘a_const’, ‘R_const’, ‘H_trans’ +‘compressibility’, ‘shear_modulus’, ‘melting_point’ +‘structural_stability’
      Returns:
      -
      (list of floats) Miedema formation enthalpies (per atom)
      -

      -formation_enthalpy_inter: for intermetallic compound --formation_enthalpy_ss: for solid solution, can be divided into

      +
      (list of floats) Miedema formation enthalpies (eV/atom) for input
      +

      struct_types: +-Miedema_deltaH_inter: for intermetallic compound +-Miedema_deltaH_ss: for solid solution, can include ‘fcc’, ‘bcc’,

      -
      -
      ‘min’, ‘fcc’, ‘bcc’, ‘hcp’, ‘no_latt’
      -
      for different lattice_types
      -
      -
      -

      -formation_enthalpy_amor: for amorphous phase

      +
      ‘hcp’, ‘no_latt’, ‘min’ based on input ss_types
      +

      -Miedema_deltaH_amor: for amorphous phase

      -__init__(struct_types='inter', ss_types='min', data_source='Miedema')
      +__init__(struct_types='all', ss_types='min', data_source='Miedema')

      Initialize self. See help(type(self)) for accurate signature.

      @@ -2480,9 +2454,22 @@

      Submodules
      Args:
      -
      comp - (Composition) Composition to check
      +
      comp (Composition): Composition to check
      +
      Returns:
      +
      (boolean) Whether this composition object contains oxidation states
      + + + +
      +
      +matminer.featurizers.composition.is_ionic(comp)
      +

      Determines whether a compound is an ionic compound.

      +

      Looks at the oxidation states of each site and checks if both anions and cations exist

      +
      +
      Args:
      +
      comp (Composition): Composition to check
      Returns:
      -
      (Boolean) Whether this composition object contains oxidation states
      +
      (bool) Whether the composition describes an ionic compound
      @@ -6882,18 +6869,18 @@

      Submodulesclass matminer.featurizers.structure.GlobalInstabilityIndex(r_cut=4.0, disordered_pymatgen=False)

      Bases: matminer.featurizers.base.BaseFeaturizer

      The global instability index of a structure.

      -

      The default is to use IUCr 2016 bond valence parameters for computing -bond valence sums. If the structure has disordered site occupancies -or non-integer valences on sites, pymatgen’s bond valence sum method +

      The default is to use IUCr 2016 bond valence parameters for computing +bond valence sums. If the structure has disordered site occupancies +or non-integer valences on sites, pymatgen’s bond valence sum method can be used instead.

      -

      Note that pymatgen’s bond valence sum method is prone to error unless -the correct scale factor is supplied. A scale factor based on testing +

      Note that pymatgen’s bond valence sum method is prone to error unless +the correct scale factor is supplied. A scale factor based on testing with perovskites is used here. TODO: Use scipy to optimize scale factor for minimizing GII

      Based on the following publication:

      -
      ‘Structural characterization of R2BaCuO5 (R = Y, Lu, Yb, Tm, Er, Ho,
      -
      Dy, Gd, Eu and Sm) oxides by X-ray and neutron diffraction’, +
      ‘Structural characterization of R2BaCuO5 (R = Y, Lu, Yb, Tm, Er, Ho,
      +
      Dy, Gd, Eu and Sm) oxides by X-ray and neutron diffraction’, A.Salinas-Sanchez, J.L.Garcia-Muñoz, J.Rodriguez-Carvajal, R.Saez-Puche, and J.L.Martinez, Journal of Solid State Chemistry, 100, 201-211 (1992), @@ -6906,8 +6893,8 @@

      Submodules -
      The global instability index is the square root of the sum of squared
      -
      differences of the bond valence sums from the formal valences +
      The global instability index is the square root of the sum of squared
      +
      differences of the bond valence sums from the formal valences averaged over all atoms in the unit cell.

      @@ -8468,7 +8455,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.featurizers.tests.html b/docs/matminer.featurizers.tests.html index 2543296c0..c32426c45 100644 --- a/docs/matminer.featurizers.tests.html +++ b/docs/matminer.featurizers.tests.html @@ -6,7 +6,7 @@ - matminer.featurizers.tests package — matminer 0.5.6 documentation + matminer.featurizers.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -689,6 +689,12 @@

      Submodulestest_ionic()
      +
      +
      +test_is_ionic()
      +

      Test checking whether a compound is ionic

      +
      +
      test_miedema_all()
      @@ -1185,7 +1191,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.featurizers.utils.html b/docs/matminer.featurizers.utils.html index a11016593..fd7f2a42e 100644 --- a/docs/matminer.featurizers.utils.html +++ b/docs/matminer.featurizers.utils.html @@ -6,7 +6,7 @@ - matminer.featurizers.utils package — matminer 0.5.6 documentation + matminer.featurizers.utils package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -657,7 +657,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.featurizers.utils.tests.html b/docs/matminer.featurizers.utils.tests.html index 3f1e444ae..f0f14a038 100644 --- a/docs/matminer.featurizers.utils.tests.html +++ b/docs/matminer.featurizers.utils.tests.html @@ -6,7 +6,7 @@ - matminer.featurizers.utils.tests package — matminer 0.5.6 documentation + matminer.featurizers.utils.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -251,7 +251,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.figrecipes.html b/docs/matminer.figrecipes.html index a28335ddf..413c66242 100644 --- a/docs/matminer.figrecipes.html +++ b/docs/matminer.figrecipes.html @@ -6,7 +6,7 @@ - matminer.figrecipes package — matminer 0.5.6 documentation + matminer.figrecipes package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -700,7 +700,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.figrecipes.tests.html b/docs/matminer.figrecipes.tests.html index 114343de1..d00bba48f 100644 --- a/docs/matminer.figrecipes.tests.html +++ b/docs/matminer.figrecipes.tests.html @@ -6,7 +6,7 @@ - matminer.figrecipes.tests package — matminer 0.5.6 documentation + matminer.figrecipes.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -180,7 +180,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.html b/docs/matminer.html index 6be411a2b..65bd54e5f 100644 --- a/docs/matminer.html +++ b/docs/matminer.html @@ -6,7 +6,7 @@ - matminer package — matminer 0.5.6 documentation + matminer package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -51,7 +51,7 @@

      Subpackagesmatminer.data_retrieval.tests.test_retrieve_Citrine module
    • matminer.data_retrieval.tests.test_retrieve_MDF module
    • matminer.data_retrieval.tests.test_retrieve_MP module
      • -
    • matminer.data_retrieval.tests.test_retrieve_MPDS module
      • +
    • matminer.data_retrieval.tests.test_retrieve_MPDS module
    • matminer.data_retrieval.tests.test_retrieve_MongoDB module
    • Module contents
      • @@ -63,7 +63,7 @@

      Subpackagesmatminer.data_retrieval.retrieve_Citrine module
    • matminer.data_retrieval.retrieve_MDF module
    • matminer.data_retrieval.retrieve_MP module
      • -
    • matminer.data_retrieval.retrieve_MPDS module
      • +
    • matminer.data_retrieval.retrieve_MPDS module
    • matminer.data_retrieval.retrieve_MongoDB module
    • matminer.data_retrieval.retrieve_base module
    • Module contents
      • @@ -241,7 +241,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.utils.data_files.html b/docs/matminer.utils.data_files.html index 907357345..2aa07e7bf 100644 --- a/docs/matminer.utils.data_files.html +++ b/docs/matminer.utils.data_files.html @@ -6,7 +6,7 @@ - matminer.utils.data_files package — matminer 0.5.6 documentation + matminer.utils.data_files package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -98,7 +98,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.utils.html b/docs/matminer.utils.html index b7b09f22f..4c2ed6f28 100644 --- a/docs/matminer.utils.html +++ b/docs/matminer.utils.html @@ -6,7 +6,7 @@ - matminer.utils package — matminer 0.5.6 documentation + matminer.utils package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -813,7 +813,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/matminer.utils.tests.html b/docs/matminer.utils.tests.html index 67a1733e7..c4f1b093b 100644 --- a/docs/matminer.utils.tests.html +++ b/docs/matminer.utils.tests.html @@ -6,7 +6,7 @@ - matminer.utils.tests package — matminer 0.5.6 documentation + matminer.utils.tests package — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -345,7 +345,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/modules.html b/docs/modules.html index ba56ef5af..b6729c9bc 100644 --- a/docs/modules.html +++ b/docs/modules.html @@ -6,7 +6,7 @@ - matminer — matminer 0.5.6 documentation + matminer — matminer 0.5.7 documentation @@ -28,7 +28,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -50,7 +50,7 @@

      matminermatminer.data_retrieval.retrieve_Citrine module
    • matminer.data_retrieval.retrieve_MDF module
    • matminer.data_retrieval.retrieve_MP module
      • -
    • matminer.data_retrieval.retrieve_MPDS module
      • +
    • matminer.data_retrieval.retrieve_MPDS module
    • matminer.data_retrieval.retrieve_MongoDB module
    • matminer.data_retrieval.retrieve_base module
    • Module contents
      • @@ -148,7 +148,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/objects.inv b/docs/objects.inv index a17333513..ef841fc5f 100644 Binary files a/docs/objects.inv and b/docs/objects.inv differ diff --git a/docs/py-modindex.html b/docs/py-modindex.html index 603c0c4fb..994bdbe00 100644 --- a/docs/py-modindex.html +++ b/docs/py-modindex.html @@ -6,7 +6,7 @@ - Python Module Index — matminer 0.5.6 documentation + Python Module Index — matminer 0.5.7 documentation @@ -31,7 +31,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -87,6 +87,11 @@

      Python Module Index

      		    matminer.data_retrieval.retrieve_MP
          + matminer.data_retrieval.retrieve_MPDS +
          @@ -112,6 +117,11 @@

      Python Module Index

      		    matminer.data_retrieval.tests.test_retrieve_MP
          + matminer.data_retrieval.tests.test_retrieve_MPDS +
          @@ -435,7 +445,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/search.html b/docs/search.html index 6447304c1..3ad1281db 100644 --- a/docs/search.html +++ b/docs/search.html @@ -6,7 +6,7 @@ - Search — matminer 0.5.6 documentation + Search — matminer 0.5.7 documentation @@ -37,7 +37,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • @@ -88,7 +88,7 @@

      Navigation

    • modules |
      • -
    • matminer 0.5.6 documentation »
      • +
    • matminer 0.5.7 documentation »
      • diff --git a/docs/searchindex.js b/docs/searchindex.js index 4c247ee2e..6386af623 100644 --- a/docs/searchindex.js +++ b/docs/searchindex.js @@ -1 +1 @@ -Search.setIndex({docnames:["changelog","contributors","dataset_addition_guide","dataset_summary","example_bulkmod","featurizer_summary","index","installation","matminer","matminer.data_retrieval","matminer.data_retrieval.tests","matminer.datasets","matminer.datasets.tests","matminer.featurizers","matminer.featurizers.tests","matminer.featurizers.utils","matminer.featurizers.utils.tests","matminer.figrecipes","matminer.figrecipes.tests","matminer.utils","matminer.utils.data_files","matminer.utils.tests","modules"],envversion:{"sphinx.domains.c":1,"sphinx.domains.changeset":1,"sphinx.domains.cpp":1,"sphinx.domains.javascript":1,"sphinx.domains.math":2,"sphinx.domains.python":1,"sphinx.domains.rst":1,"sphinx.domains.std":1,"sphinx.ext.intersphinx":1,"sphinx.ext.todo":1,sphinx:55},filenames:["changelog.rst","contributors.rst","dataset_addition_guide.rst","dataset_summary.rst","example_bulkmod.rst","featurizer_summary.rst","index.rst","installation.rst","matminer.rst","matminer.data_retrieval.rst","matminer.data_retrieval.tests.rst","matminer.datasets.rst","matminer.datasets.tests.rst","matminer.featurizers.rst","matminer.featurizers.tests.rst","matminer.featurizers.utils.rst","matminer.featurizers.utils.tests.rst","matminer.figrecipes.rst","matminer.figrecipes.tests.rst","matminer.utils.rst","matminer.utils.data_files.rst","matminer.utils.tests.rst","modules.rst"],objects:{"":{matminer:[8,0,0,"-"]},"matminer.data_retrieval":{retrieve_Citrine:[9,0,0,"-"],retrieve_MDF:[9,0,0,"-"],retrieve_MP:[9,0,0,"-"],retrieve_MongoDB:[9,0,0,"-"],retrieve_base:[9,0,0,"-"],tests:[10,0,0,"-"]},"matminer.data_retrieval.retrieve_Citrine":{CitrineDataRetrieval:[9,1,1,""],get_value:[9,3,1,""],parse_scalars:[9,3,1,""]},"matminer.data_retrieval.retrieve_Citrine.CitrineDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_MDF":{MDFDataRetrieval:[9,1,1,""],make_dataframe:[9,3,1,""]},"matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_MP":{MPDataRetrieval:[9,1,1,""]},"matminer.data_retrieval.retrieve_MP.MPDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""],try_get_prop_by_material_id:[9,2,1,""]},"matminer.data_retrieval.retrieve_MongoDB":{MongoDataRetrieval:[9,1,1,""],clean_projection:[9,3,1,""],is_int:[9,3,1,""],remove_ints:[9,3,1,""]},"matminer.data_retrieval.retrieve_MongoDB.MongoDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_base":{BaseDataRetrieval:[9,1,1,""]},"matminer.data_retrieval.retrieve_base.BaseDataRetrieval":{api_link:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.tests":{test_retrieve_Citrine:[10,0,0,"-"],test_retrieve_MDF:[10,0,0,"-"],test_retrieve_MP:[10,0,0,"-"],test_retrieve_MongoDB:[10,0,0,"-"]},"matminer.data_retrieval.tests.test_retrieve_Citrine":{CitrineDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_Citrine.CitrineDataRetrievalTest":{setUp:[10,2,1,""],test_get_data:[10,2,1,""],test_multiple_items_in_list:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MDF":{MDFDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MDF.MDFDataRetrievalTest":{setUpClass:[10,4,1,""],test_get_dataframe:[10,2,1,""],test_get_dataframe_by_query:[10,2,1,""],test_make_dataframe:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MP":{MPDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MP.MPDataRetrievalTest":{setUp:[10,2,1,""],test_get_data:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MongoDB":{MongoDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MongoDB.MongoDataRetrievalTest":{test_cleaned_projection:[10,2,1,""],test_remove_ints:[10,2,1,""]},"matminer.datasets":{convenience_loaders:[11,0,0,"-"],dataset_retrieval:[11,0,0,"-"],tests:[12,0,0,"-"],utils:[11,0,0,"-"]},"matminer.datasets.convenience_loaders":{load_boltztrap_mp:[11,3,1,""],load_brgoch_superhard_training:[11,3,1,""],load_castelli_perovskites:[11,3,1,""],load_citrine_thermal_conductivity:[11,3,1,""],load_dielectric_constant:[11,3,1,""],load_double_perovskites_gap:[11,3,1,""],load_double_perovskites_gap_lumo:[11,3,1,""],load_elastic_tensor:[11,3,1,""],load_expt_formation_enthalpy:[11,3,1,""],load_expt_gap:[11,3,1,""],load_flla:[11,3,1,""],load_glass_binary:[11,3,1,""],load_glass_ternary_hipt:[11,3,1,""],load_glass_ternary_landolt:[11,3,1,""],load_heusler_magnetic:[11,3,1,""],load_jarvis_dft_2d:[11,3,1,""],load_jarvis_dft_3d:[11,3,1,""],load_jarvis_ml_dft_training:[11,3,1,""],load_m2ax:[11,3,1,""],load_mp:[11,3,1,""],load_phonon_dielectric_mp:[11,3,1,""],load_piezoelectric_tensor:[11,3,1,""],load_steel_strength:[11,3,1,""],load_wolverton_oxides:[11,3,1,""]},"matminer.datasets.dataset_retrieval":{get_available_datasets:[11,3,1,""],get_dataset_attribute:[11,3,1,""],get_dataset_citations:[11,3,1,""],get_dataset_column_description:[11,3,1,""],get_dataset_columns:[11,3,1,""],get_dataset_description:[11,3,1,""],get_dataset_num_entries:[11,3,1,""],get_dataset_reference:[11,3,1,""],load_dataset:[11,3,1,""]},"matminer.datasets.tests":{base:[12,0,0,"-"],test_convenience_loaders:[12,0,0,"-"],test_dataset_retrieval:[12,0,0,"-"],test_datasets:[12,0,0,"-"],test_utils:[12,0,0,"-"]},"matminer.datasets.tests.base":{DataSetTest:[12,1,1,""]},"matminer.datasets.tests.base.DataSetTest":{setUp:[12,2,1,""]},"matminer.datasets.tests.test_dataset_retrieval":{DataRetrievalTest:[12,1,1,""]},"matminer.datasets.tests.test_dataset_retrieval.DataRetrievalTest":{test_get_available_datasets:[12,2,1,""],test_get_dataset_attribute:[12,2,1,""],test_get_dataset_citations:[12,2,1,""],test_get_dataset_column_descriptions:[12,2,1,""],test_get_dataset_columns:[12,2,1,""],test_get_dataset_description:[12,2,1,""],test_get_dataset_num_entries:[12,2,1,""],test_get_dataset_reference:[12,2,1,""],test_load_dataset:[12,2,1,""]},"matminer.datasets.tests.test_datasets":{DataSetsTest:[12,1,1,""]},"matminer.datasets.tests.test_datasets.DataSetsTest":{test_boltztrap_mp:[12,2,1,""],test_brgoch_superhard_training:[12,2,1,""],test_castelli_perovskites:[12,2,1,""],test_citrine_thermal_conductivity:[12,2,1,""],test_dielectric_constant:[12,2,1,""],test_double_perovskites_gap:[12,2,1,""],test_double_perovskites_gap_lumo:[12,2,1,""],test_elastic_tensor_2015:[12,2,1,""],test_expt_formation_enthalpy:[12,2,1,""],test_expt_gap:[12,2,1,""],test_flla:[12,2,1,""],test_glass_binary:[12,2,1,""],test_glass_binary_v2:[12,2,1,""],test_glass_ternary_hipt:[12,2,1,""],test_glass_ternary_landolt:[12,2,1,""],test_heusler_magnetic:[12,2,1,""],test_jarvis_dft_2d:[12,2,1,""],test_jarvis_dft_3d:[12,2,1,""],test_jarvis_ml_dft_training:[12,2,1,""],test_m2ax:[12,2,1,""],test_mp_all:[12,2,1,""],test_mp_nostruct:[12,2,1,""],test_phonon_dielectric_mp:[12,2,1,""],test_piezoelectric_tensor:[12,2,1,""],test_steel_strength:[12,2,1,""],test_wolverton_oxides:[12,2,1,""],universal_dataset_check:[12,2,1,""]},"matminer.datasets.tests.test_utils":{UtilsTest:[12,1,1,""]},"matminer.datasets.tests.test_utils.UtilsTest":{test_fetch_external_dataset:[12,2,1,""],test_get_data_home:[12,2,1,""],test_get_file_sha256_hash:[12,2,1,""],test_load_dataset_dict:[12,2,1,""],test_read_dataframe_from_file:[12,2,1,""],test_validate_dataset:[12,2,1,""]},"matminer.featurizers":{"function":[13,0,0,"-"],bandstructure:[13,0,0,"-"],base:[13,0,0,"-"],composition:[13,0,0,"-"],conversions:[13,0,0,"-"],deprecated:[13,0,0,"-"],dos:[13,0,0,"-"],site:[13,0,0,"-"],structure:[13,0,0,"-"],tests:[14,0,0,"-"],utils:[15,0,0,"-"]},"matminer.featurizers.bandstructure":{BandFeaturizer:[13,1,1,""],BranchPointEnergy:[13,1,1,""]},"matminer.featurizers.bandstructure.BandFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_bindex_bspin:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.bandstructure.BranchPointEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.base":{BaseFeaturizer:[13,1,1,""],MultipleFeaturizer:[13,1,1,""],StackedFeaturizer:[13,1,1,""]},"matminer.featurizers.base.BaseFeaturizer":{chunksize:[13,6,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_dataframe:[13,2,1,""],featurize_many:[13,2,1,""],featurize_wrapper:[13,2,1,""],fit:[13,2,1,""],fit_featurize_dataframe:[13,2,1,""],implementors:[13,2,1,""],n_jobs:[13,6,1,""],precheck:[13,2,1,""],precheck_dataframe:[13,2,1,""],set_chunksize:[13,2,1,""],set_n_jobs:[13,2,1,""],transform:[13,2,1,""]},"matminer.featurizers.base.MultipleFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_many:[13,2,1,""],featurize_wrapper:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""],set_n_jobs:[13,2,1,""]},"matminer.featurizers.base.StackedFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition":{AtomicOrbitals:[13,1,1,""],AtomicPackingEfficiency:[13,1,1,""],BandCenter:[13,1,1,""],CationProperty:[13,1,1,""],CohesiveEnergy:[13,1,1,""],ElectronAffinity:[13,1,1,""],ElectronegativityDiff:[13,1,1,""],ElementFraction:[13,1,1,""],ElementProperty:[13,1,1,""],IonProperty:[13,1,1,""],Miedema:[13,1,1,""],OxidationStates:[13,1,1,""],Stoichiometry:[13,1,1,""],TMetalFraction:[13,1,1,""],ValenceOrbital:[13,1,1,""],YangSolidSolution:[13,1,1,""],has_oxidation_states:[13,3,1,""]},"matminer.featurizers.composition.AtomicOrbitals":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.AtomicPackingEfficiency":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_nearest_cluster_distance:[13,2,1,""],compute_simultaneous_packing_efficiency:[13,2,1,""],create_cluster_lookup_tool:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],find_ideal_cluster_size:[13,2,1,""],get_ideal_radius_ratio:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.BandCenter":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.CationProperty":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,4,1,""]},"matminer.featurizers.composition.CohesiveEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElectronAffinity":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElectronegativityDiff":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElementFraction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElementProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,4,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.IonProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.Miedema":{__init__:[13,2,1,""],citations:[13,2,1,""],deltaH_chem:[13,2,1,""],deltaH_elast:[13,2,1,""],deltaH_struct:[13,2,1,""],deltaH_topo:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.composition.OxidationStates":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,4,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.Stoichiometry":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.TMetalFraction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ValenceOrbital":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.YangSolidSolution":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_delta:[13,2,1,""],compute_omega:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.conversions":{CompositionToOxidComposition:[13,1,1,""],CompositionToStructureFromMP:[13,1,1,""],ConversionFeaturizer:[13,1,1,""],DictToObject:[13,1,1,""],JsonToObject:[13,1,1,""],StrToComposition:[13,1,1,""],StructureToComposition:[13,1,1,""],StructureToIStructure:[13,1,1,""],StructureToOxidStructure:[13,1,1,""]},"matminer.featurizers.conversions.CompositionToOxidComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.CompositionToStructureFromMP":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.ConversionFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_dataframe:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.DictToObject":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.JsonToObject":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StrToComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToIStructure":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToOxidStructure":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.deprecated":{CrystalSiteFingerprint:[13,1,1,""]},"matminer.featurizers.deprecated.CrystalSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos":{DOSFeaturizer:[13,1,1,""],DopingFermi:[13,1,1,""],DosAsymmetry:[13,1,1,""],Hybridization:[13,1,1,""],SiteDOS:[13,1,1,""],get_cbm_vbm_scores:[13,3,1,""],get_site_dos_scores:[13,3,1,""]},"matminer.featurizers.dos.DOSFeaturizer":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.DopingFermi":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.DosAsymmetry":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.Hybridization":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.SiteDOS":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""]},"matminer.featurizers.function":{FunctionFeaturizer:[13,1,1,""],generate_expressions_combinations:[13,3,1,""]},"matminer.featurizers.function.FunctionFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],exp_dict:[13,6,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],generate_string_expressions:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site":{AGNIFingerprints:[13,1,1,""],AngularFourierSeries:[13,1,1,""],AverageBondAngle:[13,1,1,""],AverageBondLength:[13,1,1,""],BondOrientationalParameter:[13,1,1,""],ChemEnvSiteFingerprint:[13,1,1,""],ChemicalSRO:[13,1,1,""],CoordinationNumber:[13,1,1,""],CrystalNNFingerprint:[13,1,1,""],EwaldSiteEnergy:[13,1,1,""],GaussianSymmFunc:[13,1,1,""],GeneralizedRadialDistributionFunction:[13,1,1,""],LocalPropertyDifference:[13,1,1,""],OPSiteFingerprint:[13,1,1,""],SiteElementalProperty:[13,1,1,""],VoronoiFingerprint:[13,1,1,""],get_wigner_coeffs:[13,6,1,""]},"matminer.featurizers.site.AGNIFingerprints":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AngularFourierSeries":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AverageBondAngle":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AverageBondLength":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.BondOrientationalParameter":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.ChemEnvSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.ChemicalSRO":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.CoordinationNumber":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.CrystalNNFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.EwaldSiteEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.GaussianSymmFunc":{__init__:[13,2,1,""],citations:[13,2,1,""],cosine_cutoff:[13,5,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],g2:[13,5,1,""],g4:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.GeneralizedRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.LocalPropertyDifference":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.OPSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.SiteElementalProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.VoronoiFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure":{BagofBonds:[13,1,1,""],BondFractions:[13,1,1,""],CGCNNFeaturizer:[13,1,1,""],ChemicalOrdering:[13,1,1,""],CoulombMatrix:[13,1,1,""],DensityFeatures:[13,1,1,""],Dimensionality:[13,1,1,""],ElectronicRadialDistributionFunction:[13,1,1,""],EwaldEnergy:[13,1,1,""],GlobalInstabilityIndex:[13,1,1,""],GlobalSymmetryFeatures:[13,1,1,""],JarvisCFID:[13,1,1,""],MaximumPackingEfficiency:[13,1,1,""],MinimumRelativeDistances:[13,1,1,""],OrbitalFieldMatrix:[13,1,1,""],PartialRadialDistributionFunction:[13,1,1,""],RadialDistributionFunction:[13,1,1,""],SOAP:[13,1,1,""],SineCoulombMatrix:[13,1,1,""],SiteStatsFingerprint:[13,1,1,""],StructuralHeterogeneity:[13,1,1,""],StructureComposition:[13,1,1,""],XRDPowderPattern:[13,1,1,""]},"matminer.featurizers.structure.BagofBonds":{__init__:[13,2,1,""],bag:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.BondFractions":{__init__:[13,2,1,""],citations:[13,2,1,""],enumerate_all_bonds:[13,2,1,""],enumerate_bonds:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.CGCNNFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""],latest_model:[13,6,1,""],model:[13,6,1,""]},"matminer.featurizers.structure.ChemicalOrdering":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.CoulombMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.DensityFeatures":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.structure.Dimensionality":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.ElectronicRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.EwaldEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.GlobalInstabilityIndex":{__init__:[13,2,1,""],calc_gii_iucr:[13,2,1,""],calc_gii_pymatgen:[13,2,1,""],citations:[13,2,1,""],compute_bv:[13,5,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_bv_params:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.structure.GlobalSymmetryFeatures":{__init__:[13,2,1,""],citations:[13,2,1,""],crystal_idx:[13,6,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.JarvisCFID":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_chem:[13,2,1,""],get_chg:[13,2,1,""],get_distributions:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.MaximumPackingEfficiency":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.MinimumRelativeDistances":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.OrbitalFieldMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_atom_ofms:[13,2,1,""],get_mean_ofm:[13,2,1,""],get_ohv:[13,2,1,""],get_single_ofm:[13,2,1,""],get_structure_ofm:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.PartialRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_prdf:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.RadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SOAP":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SineCoulombMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SiteStatsFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,5,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.StructuralHeterogeneity":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.StructureComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.XRDPowderPattern":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.tests":{test_bandstructure:[14,0,0,"-"],test_base:[14,0,0,"-"],test_composition:[14,0,0,"-"],test_conversions:[14,0,0,"-"],test_dos:[14,0,0,"-"],test_function:[14,0,0,"-"],test_site:[14,0,0,"-"],test_structure:[14,0,0,"-"]},"matminer.featurizers.tests.test_bandstructure":{BandstructureFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_bandstructure.BandstructureFeaturesTest":{setUp:[14,2,1,""],test_BandFeaturizer:[14,2,1,""],test_BranchPointEnergy:[14,2,1,""]},"matminer.featurizers.tests.test_base":{FittableFeaturizer:[14,1,1,""],MatrixFeaturizer:[14,1,1,""],MultiArgs2:[14,1,1,""],MultiTypeFeaturizer:[14,1,1,""],MultipleFeatureFeaturizer:[14,1,1,""],SingleFeaturizer:[14,1,1,""],SingleFeaturizerMultiArgs:[14,1,1,""],SingleFeaturizerMultiArgsWithPrecheck:[14,1,1,""],SingleFeaturizerWithPrecheck:[14,1,1,""],TestBaseClass:[14,1,1,""]},"matminer.featurizers.tests.test_base.FittableFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],fit:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.MatrixFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultiArgs2":{__init__:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultiTypeFeaturizer":{feature_labels:[14,2,1,""],featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultipleFeatureFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgs":{featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgsWithPrecheck":{precheck:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerWithPrecheck":{precheck:[14,2,1,""]},"matminer.featurizers.tests.test_base.TestBaseClass":{make_test_data:[14,5,1,""],setUp:[14,2,1,""],test_caching:[14,2,1,""],test_dataframe:[14,2,1,""],test_featurize_many:[14,2,1,""],test_fittable:[14,2,1,""],test_ignore_errors:[14,2,1,""],test_indices:[14,2,1,""],test_inplace:[14,2,1,""],test_matrix:[14,2,1,""],test_multifeature_no_zero_index:[14,2,1,""],test_multifeatures_multiargs:[14,2,1,""],test_multiindex_in_multifeaturizer:[14,2,1,""],test_multiindex_inplace:[14,2,1,""],test_multiindex_return:[14,2,1,""],test_multiple:[14,2,1,""],test_multiprocessing_df:[14,2,1,""],test_multitype_multifeat:[14,2,1,""],test_precheck:[14,2,1,""],test_stacked_featurizer:[14,2,1,""]},"matminer.featurizers.tests.test_composition":{CompositionFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_composition.CompositionFeaturesTest":{setUp:[14,2,1,""],test_ape:[14,2,1,""],test_atomic_orbitals:[14,2,1,""],test_band_center:[14,2,1,""],test_cation_properties:[14,2,1,""],test_cohesive_energy:[14,2,1,""],test_elec_affin:[14,2,1,""],test_elem:[14,2,1,""],test_elem_deml:[14,2,1,""],test_elem_matminer:[14,2,1,""],test_elem_matscholar_el:[14,2,1,""],test_elem_megnet_el:[14,2,1,""],test_en_diff:[14,2,1,""],test_fere_corr:[14,2,1,""],test_fraction:[14,2,1,""],test_ionic:[14,2,1,""],test_miedema_all:[14,2,1,""],test_miedema_ss:[14,2,1,""],test_oxidation_states:[14,2,1,""],test_stoich:[14,2,1,""],test_tm_fraction:[14,2,1,""],test_valence:[14,2,1,""],test_yang:[14,2,1,""]},"matminer.featurizers.tests.test_conversions":{TestConversions:[14,1,1,""]},"matminer.featurizers.tests.test_conversions.TestConversions":{test_composition_to_oxidcomposition:[14,2,1,""],test_composition_to_structurefromMP:[14,2,1,""],test_conversion_multiindex:[14,2,1,""],test_conversion_multiindex_dynamic:[14,2,1,""],test_conversion_overwrite:[14,2,1,""],test_dict_to_object:[14,2,1,""],test_json_to_object:[14,2,1,""],test_str_to_composition:[14,2,1,""],test_structure_to_composition:[14,2,1,""],test_structure_to_oxidstructure:[14,2,1,""],test_to_istructure:[14,2,1,""]},"matminer.featurizers.tests.test_dos":{DOSFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_dos.DOSFeaturesTest":{setUp:[14,2,1,""],test_DOSFeaturizer:[14,2,1,""],test_DopingFermi:[14,2,1,""],test_DosAsymmetry:[14,2,1,""],test_Hybridization:[14,2,1,""],test_SiteDOS:[14,2,1,""]},"matminer.featurizers.tests.test_function":{TestFunctionFeaturizer:[14,1,1,""]},"matminer.featurizers.tests.test_function.TestFunctionFeaturizer":{setUp:[14,2,1,""],test_featurize:[14,2,1,""],test_featurize_labels:[14,2,1,""],test_helper_functions:[14,2,1,""],test_multi_featurizer:[14,2,1,""]},"matminer.featurizers.tests.test_site":{FingerprintTests:[14,1,1,""]},"matminer.featurizers.tests.test_site.FingerprintTests":{setUp:[14,2,1,""],tearDown:[14,2,1,""],test_AverageBondAngle:[14,2,1,""],test_AverageBondLength:[14,2,1,""],test_afs:[14,2,1,""],test_bop:[14,2,1,""],test_chemenv_site_fingerprint:[14,2,1,""],test_chemicalSRO:[14,2,1,""],test_cns:[14,2,1,""],test_crystal_nn_fingerprint:[14,2,1,""],test_crystal_site_fingerprint:[14,2,1,""],test_dataframe:[14,2,1,""],test_ewald_site:[14,2,1,""],test_gaussiansymmfunc:[14,2,1,""],test_grdf:[14,2,1,""],test_local_prop_diff:[14,2,1,""],test_off_center_cscl:[14,2,1,""],test_op_site_fingerprint:[14,2,1,""],test_simple_cubic:[14,2,1,""],test_site_elem_prop:[14,2,1,""],test_voronoifingerprint:[14,2,1,""]},"matminer.featurizers.tests.test_structure":{StructureFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_structure.StructureFeaturesTest":{setUp:[14,2,1,""],test_GlobalInstabilityIndex:[14,2,1,""],test_SOAP:[14,2,1,""],test_bob:[14,2,1,""],test_bondfractions:[14,2,1,""],test_cgcnn_featurizer:[14,2,1,""],test_composition_features:[14,2,1,""],test_coulomb_matrix:[14,2,1,""],test_density_features:[14,2,1,""],test_dimensionality:[14,2,1,""],test_ewald:[14,2,1,""],test_global_symmetry:[14,2,1,""],test_jarvisCFID:[14,2,1,""],test_min_relative_distances:[14,2,1,""],test_orbital_field_matrix:[14,2,1,""],test_ordering_param:[14,2,1,""],test_packing_efficiency:[14,2,1,""],test_prdf:[14,2,1,""],test_rdf_and_peaks:[14,2,1,""],test_redf:[14,2,1,""],test_sine_coulomb_matrix:[14,2,1,""],test_sitestatsfingerprint:[14,2,1,""],test_ward_prb_2017_efftcn:[14,2,1,""],test_ward_prb_2017_lpd:[14,2,1,""],test_ward_prb_2017_strhet:[14,2,1,""],test_xrd_powderPattern:[14,2,1,""]},"matminer.featurizers.utils":{cgcnn:[15,0,0,"-"],grdf:[15,0,0,"-"],stats:[15,0,0,"-"],tests:[16,0,0,"-"]},"matminer.featurizers.utils.cgcnn":{AtomCustomArrayInitializer:[15,1,1,""],CIFDataWrapper:[15,1,1,""],CrystalGraphConvNetWrapper:[15,1,1,""],appropriate_kwargs:[15,3,1,""]},"matminer.featurizers.utils.cgcnn.AtomCustomArrayInitializer":{__init__:[15,2,1,""]},"matminer.featurizers.utils.cgcnn.CIFDataWrapper":{__init__:[15,2,1,""]},"matminer.featurizers.utils.cgcnn.CrystalGraphConvNetWrapper":{__init__:[15,2,1,""],extract_feature:[15,2,1,""]},"matminer.featurizers.utils.grdf":{AbstractPairwise:[15,1,1,""],Bessel:[15,1,1,""],Cosine:[15,1,1,""],Gaussian:[15,1,1,""],Histogram:[15,1,1,""],Sine:[15,1,1,""],initialize_pairwise_function:[15,3,1,""]},"matminer.featurizers.utils.grdf.AbstractPairwise":{name:[15,2,1,""],volume:[15,6,1,""]},"matminer.featurizers.utils.grdf.Bessel":{__init__:[15,2,1,""]},"matminer.featurizers.utils.grdf.Cosine":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Gaussian":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Histogram":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Sine":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.stats":{PropertyStats:[15,1,1,""]},"matminer.featurizers.utils.stats.PropertyStats":{avg_dev:[15,5,1,""],calc_stat:[15,5,1,""],eigenvalues:[15,5,1,""],flatten:[15,5,1,""],geom_std_dev:[15,5,1,""],holder_mean:[15,5,1,""],inverse_mean:[15,5,1,""],kurtosis:[15,5,1,""],maximum:[15,5,1,""],mean:[15,5,1,""],minimum:[15,5,1,""],mode:[15,5,1,""],quantile:[15,5,1,""],range:[15,5,1,""],skewness:[15,5,1,""],sorted:[15,5,1,""],std_dev:[15,5,1,""]},"matminer.featurizers.utils.tests":{test_cgcnn:[16,0,0,"-"],test_grdf:[16,0,0,"-"],test_stats:[16,0,0,"-"]},"matminer.featurizers.utils.tests.test_cgcnn":{TestCGCNNWrappers:[16,1,1,""]},"matminer.featurizers.utils.tests.test_cgcnn.TestCGCNNWrappers":{setUp:[16,2,1,""],test_appropriate_kwargs:[16,2,1,""],test_atom_custom_array_initializer:[16,2,1,""],test_cifdatawrapper:[16,2,1,""],test_crystal_graph_convnet_wrapper:[16,2,1,""],test_get_cgcnn_data:[16,2,1,""]},"matminer.featurizers.utils.tests.test_grdf":{GRDFTests:[16,1,1,""]},"matminer.featurizers.utils.tests.test_grdf.GRDFTests":{test_bessel:[16,2,1,""],test_cosine:[16,2,1,""],test_gaussian:[16,2,1,""],test_histogram:[16,2,1,""],test_load_class:[16,2,1,""],test_sin:[16,2,1,""]},"matminer.featurizers.utils.tests.test_stats":{TestPropertyStats:[16,1,1,""]},"matminer.featurizers.utils.tests.test_stats.TestPropertyStats":{setUp:[16,2,1,""],test_avg_dev:[16,2,1,""],test_geom_std_dev:[16,2,1,""],test_holder_mean:[16,2,1,""],test_kurtosis:[16,2,1,""],test_maximum:[16,2,1,""],test_mean:[16,2,1,""],test_minimum:[16,2,1,""],test_mode:[16,2,1,""],test_quantile:[16,2,1,""],test_range:[16,2,1,""],test_skewness:[16,2,1,""],test_std_dev:[16,2,1,""]},"matminer.figrecipes":{plot:[17,0,0,"-"],tests:[18,0,0,"-"]},"matminer.figrecipes.plot":{PlotlyFig:[17,1,1,""]},"matminer.figrecipes.plot.PlotlyFig":{__init__:[17,2,1,""],bar:[17,2,1,""],create_plot:[17,2,1,""],heatmap_basic:[17,2,1,""],heatmap_df:[17,2,1,""],histogram:[17,2,1,""],parallel_coordinates:[17,2,1,""],scatter_matrix:[17,2,1,""],set_arguments:[17,2,1,""],setup_labels:[17,2,1,""],triangle:[17,2,1,""],violin:[17,2,1,""],xy:[17,2,1,""]},"matminer.figrecipes.tests":{test_plots:[18,0,0,"-"]},"matminer.figrecipes.tests.test_plots":{PlotlyFigTest:[18,1,1,""],refresh_json:[18,3,1,""]},"matminer.figrecipes.tests.test_plots.PlotlyFigTest":{fopen:[18,2,1,""],setUp:[18,2,1,""],test_bar:[18,2,1,""],test_heatmap_basic:[18,2,1,""],test_heatmap_df:[18,2,1,""],test_histogram:[18,2,1,""],test_parallel_coordinates:[18,2,1,""],test_scatter_matrix:[18,2,1,""],test_triangle:[18,2,1,""],test_violin:[18,2,1,""],test_xy:[18,2,1,""]},"matminer.utils":{caching:[19,0,0,"-"],conversions:[19,0,0,"-"],data:[19,0,0,"-"],data_files:[20,0,0,"-"],flatten_dict:[19,0,0,"-"],io:[19,0,0,"-"],kernels:[19,0,0,"-"],pipeline:[19,0,0,"-"],tests:[21,0,0,"-"],utils:[19,0,0,"-"]},"matminer.utils.caching":{get_all_nearest_neighbors:[19,3,1,""],get_nearest_neighbors:[19,3,1,""]},"matminer.utils.data":{AbstractData:[19,1,1,""],CohesiveEnergyData:[19,1,1,""],DemlData:[19,1,1,""],IUCrBondValenceData:[19,1,1,""],MEGNetElementData:[19,1,1,""],MagpieData:[19,1,1,""],MatscholarElementData:[19,1,1,""],MixingEnthalpy:[19,1,1,""],OxidationStateDependentData:[19,1,1,""],OxidationStatesMixin:[19,1,1,""],PymatgenData:[19,1,1,""]},"matminer.utils.data.AbstractData":{get_elemental_properties:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.CohesiveEnergyData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.DemlData":{__init__:[19,2,1,""],get_charge_dependent_property:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data.IUCrBondValenceData":{__init__:[19,2,1,""],get_bv_params:[19,2,1,""]},"matminer.utils.data.MEGNetElementData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.MagpieData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data.MatscholarElementData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.MixingEnthalpy":{__init__:[19,2,1,""],get_mixing_enthalpy:[19,2,1,""]},"matminer.utils.data.OxidationStateDependentData":{get_charge_dependent_property:[19,2,1,""],get_charge_dependent_property_from_specie:[19,2,1,""]},"matminer.utils.data.OxidationStatesMixin":{get_oxidation_states:[19,2,1,""]},"matminer.utils.data.PymatgenData":{__init__:[19,2,1,""],get_charge_dependent_property:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data_files":{deml_elementdata:[20,0,0,"-"]},"matminer.utils.flatten_dict":{flatten_dict:[19,3,1,""]},"matminer.utils.io":{load_dataframe_from_json:[19,3,1,""],store_dataframe_as_json:[19,3,1,""]},"matminer.utils.kernels":{gaussian_kernel:[19,6,1,""],laplacian_kernel:[19,6,1,""]},"matminer.utils.pipeline":{DropExcluded:[19,1,1,""],ItemSelector:[19,1,1,""]},"matminer.utils.pipeline.DropExcluded":{__init__:[19,2,1,""],fit:[19,2,1,""],transform:[19,2,1,""]},"matminer.utils.pipeline.ItemSelector":{__init__:[19,2,1,""],fit:[19,2,1,""],transform:[19,2,1,""]},"matminer.utils.tests":{test_caching:[21,0,0,"-"],test_conversions:[21,0,0,"-"],test_data:[21,0,0,"-"],test_flatten_dict:[21,0,0,"-"],test_io:[21,0,0,"-"]},"matminer.utils.tests.test_caching":{TestCaching:[21,1,1,""]},"matminer.utils.tests.test_caching.TestCaching":{test_cache:[21,2,1,""]},"matminer.utils.tests.test_conversions":{TestConversions:[21,1,1,""]},"matminer.utils.tests.test_conversions.TestConversions":{test_composition_to_oxidcomposition:[21,2,1,""],test_dict_to_object:[21,2,1,""],test_json_to_object:[21,2,1,""],test_str_to_composition:[21,2,1,""],test_structure_to_composition:[21,2,1,""],test_structure_to_oxidstructure:[21,2,1,""],test_to_istructure:[21,2,1,""]},"matminer.utils.tests.test_data":{TestDemlData:[21,1,1,""],TestIUCrBondValenceData:[21,1,1,""],TestMEGNetData:[21,1,1,""],TestMagpieData:[21,1,1,""],TestMatScholarData:[21,1,1,""],TestMixingEnthalpy:[21,1,1,""],TestPymatgenData:[21,1,1,""]},"matminer.utils.tests.test_data.TestDemlData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestIUCrBondValenceData":{setUp:[21,2,1,""],test_get_data:[21,2,1,""]},"matminer.utils.tests.test_data.TestMEGNetData":{setUp:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMagpieData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMatScholarData":{setUp:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMixingEnthalpy":{setUp:[21,2,1,""],test_get_data:[21,2,1,""]},"matminer.utils.tests.test_data.TestPymatgenData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_flatten_dict":{FlattenDictTest:[21,1,1,""]},"matminer.utils.tests.test_flatten_dict.FlattenDictTest":{test_flatten_nested_dict:[21,2,1,""]},"matminer.utils.tests.test_io":{IOTest:[21,1,1,""],generate_json_files:[21,3,1,""]},"matminer.utils.tests.test_io.IOTest":{setUp:[21,2,1,""],tearDown:[21,2,1,""],test_load_dataframe_from_json:[21,2,1,""],test_store_dataframe_as_json:[21,2,1,""]},"matminer.utils.utils":{homogenize_multiindex:[19,3,1,""],is_notebook:[19,3,1,""]},matminer:{data_retrieval:[9,0,0,"-"],datasets:[11,0,0,"-"],featurizers:[13,0,0,"-"],figrecipes:[17,0,0,"-"],utils:[19,0,0,"-"]}},objnames:{"0":["py","module","Python module"],"1":["py","class","Python class"],"2":["py","method","Python method"],"3":["py","function","Python function"],"4":["py","classmethod","Python class method"],"5":["py","staticmethod","Python static method"],"6":["py","attribute","Python attribute"]},objtypes:{"0":"py:module","1":"py:class","2":"py:method","3":"py:function","4":"py:classmethod","5":"py:staticmethod","6":"py:attribute"},terms:{"095066010x12646898728200":13,"0_en":13,"0atm":3,"0th":15,"10510374_2":3,"18t600":13,"1980s":13,"1e18":[3,13],"1e20":13,"1gpa":3,"1neuron":0,"1st":13,"1x3":13,"2018_json":3,"20t300":13,"2166532x":3,"2nd":[15,17],"2nd_mode":13,"2o3":9,"300k":13,"32x32":13,"37a":3,"39x39":13,"5_2":3,"600k":13,"7b01046":3,"8b00124":3,"8b02717":3,"8th":19,"98afc7":17,"abstract":[3,5,9,13,15,19],"b\u00f6rnstein":3,"bart\u00f3k":13,"boolean":[3,13,19],"case":[0,3,9,10,12,13,14,16,17,21],"class":[0,2,3,6,9,10,12,13,14,15,16,17,18,19,21],"const":3,"cs\u00e1nyi":13,"default":[0,2,3,9,11,13,14,17,19],"final":[13,17],"float":[13,15,17,19],"function":[0,2,3,6,8,9,11,14,15,18,19,22],"g\u00e1bor":13,"import":[3,6,13,17],"int":[3,9,11,13,15,17,19],"long":[9,13,14],"mu\u00f1oz":13,"new":[0,2,3,9,13,15,17],"public":[6,13,19],"return":[0,2,5,9,11,13,14,15,17,19],"s\u00f8ren":3,"short":[5,6,13],"static":[0,2,3,13,14,15,17,19],"super":13,"switch":13,"throw":[13,14,18],"true":[2,3,4,9,11,13,14,17,18,19],"try":[2,6,7,9,19],"while":[2,3,6,9,13],AFS:[0,5,13],APE:13,And:13,Ande:3,Axes:17,CEs:13,DOS:[0,5,13],Dos:13,For:[0,2,3,6,7,9,13,15,17,18,19],Its:19,NOT:9,Not:13,Such:3,The:[2,3,5,6,9,13,15,17,19],Then:13,There:[3,7,9,13],These:[2,3,13,17,19],Use:[5,6,13,17,18],Used:17,Useful:18,Uses:13,Using:13,Will:17,With:[3,13],__init__:[9,13,14,15,17,19],_audit_upd:19,_by_material_id:9,_charg:13,_chem:13,_chunksiz:13,_datasets_to_preprocessing_routin:2,_initialize_kwarg:13,_mode:13,_object:13,_prb_:13,_preprocess_double_perovskites_gap:2,_preprocess_elastic_tensor_2015:2,_preprocess_heusler_magnet:2,_preprocess_m2ax:2,_preprocess_piezoelectric_tensor:2,_preprocess_wolverton_oxid:2,_read_dataframe_from_fil:2,_sci:13,_unique_test:2,a1_atom:2,a2_atom:2,a_1:[2,3],a_2:[2,3],a_const:13,a_i:13,a_n:13,aaq1566:3,abil:[0,3,13,14,17],abinit:3,abl:13,abo3:3,abort:0,about:[5,6,9,13,14],abov:[3,6,13,17],abs:[3,4,13,19],absolut:[3,5,13,15],absorb:3,absorpt:3,abstractdata:[13,19],abstractnot:3,abstractpairwis:[13,15],abx:3,academ:2,acceler:[3,13],accept:[3,13,17,19],access:[2,3,9,13,19],accord:[13,15,17],accordingli:13,account:[0,2,3,13,17],accumul:13,accur:[3,13,14,15,19],accuraci:[3,13],achiev:13,across:[3,5,13],acs:3,acta:13,actinid:13,activ:3,actual:[13,17],adam:13,adapt:[0,3,4,13,19],add:[0,2,3,5,6,13,14,15,17,19],add_oxidation_state_by_guess:13,add_xy_plot:4,added:[0,2,3,6,9,13,15,19],adding:[0,13,15],addit:[2,3,6,11,13,17],addition:[9,13],address:3,adfa:13,adfb:13,adher:9,adjac:13,adv:13,advanc:[0,3,6,9,13,19],advantag:[6,13],advis:19,affect:13,affin:[5,13],aflow:0,after:[2,3,9,13,14,15,17,21],against:[2,3,13],agg:3,aggarw:[0,1],aggreg:[6,9],agnifingerprint:[0,5,13],agnost:13,agraw:[3,19],agreement:3,aidan:1,aihara:3,aik:1,aim:6,aip:[3,13],ajain:[13,14],alabama:3,albert:13,alchem:13,alex:1,alexand:3,algo:0,algorithm:[6,13],align:13,alireza:1,all:[2,3,4,5,6,9,11,13,14,15,17,18,19],all_attribut:13,alloi:[3,9,13,19],allow:[0,6,9,13,15,17],allowed_bond:13,alok:3,alon:13,along:[2,3,11],alongsid:2,alpha:[3,13],alphabet:[11,13],alreadi:[13,15],also:[2,3,6,7,9,11,13,14,17,19],although:[3,6,19],alwai:[0,3,9,13,17,19],american:3,among:3,amor:13,amorph:[3,5,13],amount:[13,17],amp:13,ampad:3,an_val:[13,19],anaconda:7,analysi:[3,13,19],analyt:13,analyz:[6,13],ananthakrishnan:9,anatol:3,andrewpeterson:13,angl:[0,3,5,13],angsten:3,angstrom:[3,13],angular:[5,13],angularfourierseri:[5,13],ani:[0,2,3,6,13,14,15,17,19],anion:[0,5,13,19],anisotropi:3,ankit:3,ann:1,annot:17,annotation_color:17,annotations_color:17,annotations_font_s:17,annotations_text:17,anonym:9,anoth:[6,13,17],ansatz:3,anthoni:3,antoin:3,anton:3,anubhav:[1,3,13,14],anyon:19,api:[0,4,6,9,13,17],api_kei:[4,9,17],api_link:9,apl:3,append:[17,19],appli:[5,6,13,19],applic:[2,3,6,9,17,19],approach:[3,13],appropri:[2,15,17],appropriate_kwarg:15,approx_bond:13,approxim:[3,13],apr:3,aps:[3,13],apurva:3,arbitrari:13,arbor:1,area:[3,6,13,17],arg1:19,arg2:19,arg:[2,9,11,13,14,15,17,18,19],argsort:4,argument:[0,2,3,6,9,13,15,17,19],aria:3,arial:17,arithmet:15,armiento:3,around:[3,5,6,13],arr:13,arrai:[5,9,13,15,17],articl:[3,6],arxiv:19,as_dict:13,as_matrix:4,asarrai:4,ashwin:1,aslaug:3,aspect:13,assertequ:2,assess:[13,15,19],assign:[13,17],associ:[3,5,13],assum:[2,3,13,15,17],asta:[1,3,6],asymmetri:[5,13],atol:13,atom:[0,3,4,5,6,13,15,19],atom_fea:15,atom_fea_len:[13,15],atom_i:13,atom_init_fea:[13,15],atom_j:13,atom_ofm:13,atomcustomarrayiniti:15,atomic_mass:4,atomic_radiu:4,atomicorbit:[0,5,13],atomicpackingeffici:[0,5,13],atomist:13,attract:3,attrib_kei:11,attribut:[2,4,5,6,11,13,14,17,19],aug:3,augment:9,authent:9,author:[3,6,13,14,19],auto:[9,13,15,17],auto_exampl:19,autogener:6,automat:[2,13,17,19],avail:[2,4,6,9,11,13,14,17,19],avenu:3,averag:[0,3,5,6,13,15],averagebondangl:[5,13],averagebondlength:[5,13],avg:13,avg_anion_affin:13,avg_dev:[13,15],avg_ionic_char:13,avoid:[0,13],await:3,awar:13,axes:[13,17],axes_titl:17,axi:[2,3,13,17],aydemir:3,b1_atom:2,b2_atom:2,b61:13,b_1:[2,3],b_2:[2,3],back:[13,19],background:17,bad:13,baerend:3,bag:[5,13],bagofbond:[0,5,13],bai:3,bajaj:[0,1,6],balanc:13,balip:13,ballouz:3,band:[0,3,5,9,13],band_cent:13,band_gap:[2,3,4,6,9,13],bandcent:[0,5,13],bandedg:0,bandfeatur:[0,5,13],bandgap:[2,3,13],bandstructur:[8,9,22],bandstructure_uniform:9,bandstructurefeatur:0,bandstructurefeaturestest:14,bandstructuresymmlin:13,bandwidth:3,bar:[0,13,17],bar_chart:4,bargap:17,barmod:17,base:[0,2,3,8,9,10,11,14,15,16,17,18,19,21,22],basedataretriev:9,baseestim:[0,13,19],basefeatur:[0,5,13,14],bash:7,basi:13,basic:[3,6,11,13],basic_descriptor:11,batch:13,batch_siz:13,batio3:13,bbv:13,bcc:[0,13],beam:[3,13],becaus:13,becom:[3,17],been:[2,3,6,13],befor:[0,10,12,13,14,16,18,21],begin:[13,15],behavior:[0,3,13,17],behind:13,behler:[5,13],being:[2,3,11,13,15,17],belgium:1,believ:3,below:[3,5,6,7,9,13,17,19],benchmark:[2,3],benefici:3,berkelei:1,berlin:3,besid:13,bessel:[13,15],best:13,beta:[3,13],better:[0,13,17],betweeen:13,between:[3,5,13,15,17,19],beyond:13,bgcolor:17,bibtex:[3,6,13,14],bilek:3,bin:[0,13,15,17],bin_siz:13,binari:[3,13],bind:17,bitbucket:13,black:[4,17],blackbodi:17,blaiszik:9,block:13,blokhin:[0,1],blue:17,bluer:17,bodi:[3,13],bohr:3,boiling_point:4,bold:13,boltztrap:3,boltztrap_mp:11,bond:[0,5,6,13,15,19],bond_val_list:[13,19],bondfract:[0,5,13],bondo:13,bondorientationalparamet:[5,13],book:13,bool:[2,9,11,13,14,15,17,18,19],bool_head:[2,12],boop:[0,13],bop:13,borid:3,bostrom:0,both:[3,5,13,17,19],bottom:17,botu:[5,13],bound:[3,9],bpe:13,brafman:9,branch:[0,5,13],branch_point_energi:13,branchpointenergi:[0,5,13],brenneck:[0,1],brgoch:[0,3],brgoch_feat:3,brgoch_featur:11,brian:3,brief:9,brillouin:13,brockhous:19,broken:13,brown:19,browser:[6,17],bsd:6,bsefeatur:13,bsfeatur:0,bug:0,bugfix:0,build:[13,18],builtin:[17,19],bulk:[2,3,6,13,19],bulk_modulu:3,bulk_shear_moduli:6,bvanalyz:13,bw_method:13,bystrom:[0,1,6],bz2:[2,19],c11:3,c12:3,c13:3,c2ee22341d:3,c33:3,c44:3,c6cp00415f:13,c_el:13,c_i:13,c_size:13,ca2:13,ca3:13,cach:[0,8,13,14,22],cacoso:13,calc:13,calc_gii_iucr:13,calc_gii_pymatgen:13,calc_stat:15,calcul:[3,6,13,15],calculate_band_edg:13,calculu:3,call:[2,9,13,15,19],calorimetr:3,calorimetri:3,can:[0,2,3,4,6,7,9,13,14,15,17,19],canada:19,candid:3,cannot:[13,17],capabl:[6,13],capit:9,carbid:3,care:13,carefulli:2,carri:[3,13],carrier:[3,13],carvaj:13,cast:13,castelli:3,castelli_perovskit:11,cat_val:[13,19],categori:17,cation:[0,3,5,13,19],cation_anion:13,cationproperti:13,cbm:[0,3,13],cbm_:13,cbm_score:13,cbm_score_i:13,cbm_score_tot:13,cbm_si_p:13,ceder:[3,9],cell:[3,13,17],center:[5,13,15],central:13,centrosymmetri:13,ceram:3,ceriotti:13,certain:[2,5,9,13,17,19],cetyp:13,cfid:[0,3,5,13],cgcnn:[0,8,13],cgcnn_kwarg:13,cgcnnfeatur:[5,13],chain:[5,13],chaitanya:3,challeng:3,chang:[0,6,13,14,17,19],charact:[5,13],character:[3,13,19],characterist:13,chard:[6,9],charg:[5,13,19],charl:19,chart:[3,17],check:[2,6,13,18,19],checkpoint:13,checkpoint_interv:13,chem:[3,13],chem_info:13,chemenv:[0,13],chemenvsitefingerprint:[5,13],chemenvstrategi:13,chemic:[0,3,5,9,13],chemicalformula:9,chemicalord:[5,13],chemicalrso:0,chemicalsro:[0,5,13],chemistri:[3,13],chemo:13,chen:[0,1,3,6],cheon:3,cherfaoui:[0,1],choic:13,cholia:[3,9,19],choos:13,chorkendorff:3,chosen:[13,17],choudhari:[0,1,3,19],choudhary2017:3,choudhary_2018:3,choudhary__2018:3,chri:3,christian:1,christoph:3,chunk:13,chunksiz:[0,13],cif:[2,3,11,15,19],cifdata:15,cifdatawrapp:[13,15],cinclud:13,circleci:[0,2],citat:[0,2,3,6,11,13,14,19],cite:[2,9,13],citrin:[0,1,3,9,11],citrine_kei:9,citrinedataretriev:[0,6,9],citrinedataretrievaltest:10,clariti:6,class_nam:13,classic:[3,5,13],classif:[13,15,19],classifi:13,classmethod:[10,13,19],clean:[0,3,19],clean_project:9,cleanli:13,cleanup:0,clearer:7,clearli:2,client:9,climat:3,clone:7,close:3,closer:13,closest:[5,13,17],cluster:[0,13],cm2:3,cm3:[3,13],cmr:3,cn_:13,cnfingerprint:0,cnsitefingerprint:0,coarsen:9,code:[0,7,13,19],codebas:0,coeffici:[0,3,9,13],coerc:19,coerce_mix:13,cofezr:[3,11],cohes:[0,5,13,19],cohesive_energi:19,cohesiveenergi:[5,13],cohesiveenergydata:19,col:17,col_id:13,cold:17,coll:9,collect:[2,3,6,9,13],colon:[0,15],color:[4,6,17],color_rang:17,colorbar:17,colorbar_titl:17,colorcol:17,colorcol_rang:17,colormap:17,colorscal:[6,17],colorscale_rang:17,coloumb:13,coloumbmatrix:0,column:[0,2,3,4,6,9,11,13,17,19],com:[3,4,7,13,19],combin:[0,3,11,13,17,19],combinator:3,combinatori:3,combo:13,combo_depth:13,combo_funct:13,come:[13,19],command:7,commatsci:9,commentari:3,commit:2,common:[3,6,9,13,19],common_field:9,commonli:15,commun:[2,6,13],comp:13,compar:[2,3,6,13,18],comparison:3,compat:[0,6,13],compil:13,complet:[3,4,13],completedo:[5,13],complex:[0,6,13],compli:13,compliance_tensor:3,compon:[3,7,13],compos:3,composit:[0,3,4,8,11,14,22],composition_oxid:13,compositionfeaturestest:14,compositiontooxidcomposit:[5,13],compositiontostructurefrommp:[5,13],compositon:13,compound:[3,5,6,9,13,19],comprehens:[3,6,9],compress:[2,3,13,19],compression_typ:2,comput:[3,4,5,6,9,13,14,15,19],computation:13,compute_bv:13,compute_delta:13,compute_nearest_cluster_dist:13,compute_omega:13,compute_prdf:13,compute_simultaneous_packing_effici:13,compute_w:13,compute_w_hat:13,concaten:13,concentr:[3,13],concept:[13,19],conda:7,conden:19,condens:3,condit:[3,13],conduct:[3,11,13],config:9,configur:0,connect:13,consid:[3,13,17],consist:[0,2,3,6,13],constant:[3,13],constitu:19,constrain:13,construct:[13,15],constructor:17,consult:[0,19],contact:[6,13],contain:[2,3,6,9,11,13,15,17],content:[2,3,22],continu:13,contrast:13,contribut:[0,1,3,5,13],contributor:[2,6,9,13],control:[13,17],conv:13,conveni:[2,6,11],convenience_load:[2,6,8,22],convent:[3,15],converg:9,convers:[0,8,9,22],conversionfeatur:[5,13],convert:[2,5,9,13,19],convex:3,convolut:[5,13,15],coordin:[3,6,13,14,17],coordinationnumb:[0,5,13],coordint:13,copi:[3,13,15],copyright:[3,19],core:13,corespond:3,cormac:3,correct:[13,19],correctli:[13,14],correl:3,correspond:[3,9,13,17,19],corros:3,cos:[13,15],cosin:[13,15],cosine_cutoff:13,cotizr:[3,11],could:[3,11,13],coulomb:[3,5,13],coulomb_matrix:13,coulombmatrix:[0,5,13],count:[13,17],couper:3,coupl:[3,7],courier:17,cours:[15,17],covari:[0,13],cover:3,covzr:[3,11],cowlei:13,cpd_possibl:13,cpu_count:0,crawl:2,creat:[3,4,6,13,15,17],create_cluster_lookup_tool:13,create_plot:17,credenti:17,credit:6,criteria:[4,6,9],criterion:[3,9,13],cross:[3,4],cross_val_scor:4,crossov:13,crossvalid:4,cryst:13,crystal:[3,6,13,15,19],crystal_atom_idx:15,crystal_idx:13,crystalgraphconvnet:[13,15],crystalgraphconvnetwrapp:15,crystallin:[3,13],crystallograph:3,crystallographi:19,crystalnn:13,crystalnnfingerprint:[0,5,13],crystalsitefingerprint:[0,13],csm:13,csro:13,csro__:13,csv:[0,13,19],ctcm:3,cubic:[3,13],cumul:13,currenli:17,current:[2,3,13,18],curtarolo:3,custom:[0,6,13],cut:13,cutoff:[13,15],d_ma:3,d_mx:3,d_n:13,dacek:3,dahl:3,dai:3,daiki:1,dan:3,daniel:1,data:[0,2,3,5,8,9,11,13,14,15,17,22],data_fil:[8,19],data_hom:[2,11],data_lst:15,data_retriev:[4,6,8,22],data_set_id:9,data_sourc:[4,13],data_typ:9,databas:[2,3,4,9,13],datafram:[0,2,9,11,13,14,17,19],dataframe_load:17,dataload:13,datapoint:3,dataretriev:9,dataretrievaltest:12,dataset:[4,8,13,15,17,19,22],dataset_column:11,dataset_manag:2,dataset_metadata:2,dataset_nam:[2,11,12],dataset_name_1:2,dataset_name_2:2,dataset_retriev:[8,22],dataset_to_json:2,datasetstest:12,datasettest:[2,12],datasheet:3,date:17,david:[1,3,19],davidson:3,ddf:13,ddr:13,debug:0,decai:13,decay_length:13,decid:17,decim:13,declar:[13,19],decod:[5,9,13,19],decomposit:3,deconstruct:[14,21],decor:13,decost:3,decriptor:13,dedupl:3,deep:15,def:[2,19],default_color:17,default_kei:19,defin:[2,3,4,9,13,17,19],definit:13,degeneraci:[0,13],degre:[3,13,15],dejong2015:3,del_checkpoint:13,delet:13,delta:[13,19],deltah_chem:13,deltah_elast:13,deltah_struct:13,deltah_topo:13,deml:[13,19],deml_elementdata:[8,19],demldata:[13,19,21],denot:13,dens:13,densiti:[3,4,6,9,13,17,19],densityfeatur:[5,13],dep:0,depend:[0,2,3,9,13,14,19],deprec:[0,8,22],der:3,deriv:[3,13,14],describ:[2,3,4,5,6,7,13,19],descript:[2,3,5,9,11,13],descriptor:[0,2,3,5,11,13],descriptors_and_material_properti:3,design:[3,13,15],desir:[2,13,15],desired_featur:13,detail:[3,6,9,13,15,17,19],detect:[0,9,13],determin:[0,2,3,5,13,17,19],dev:13,dev_script:2,develop:[3,5,6,13,18,19],development:7,deviat:[5,13,15],devic:3,df_1:2,df_2:2,df_citrin:6,df_mp:[4,6],dfpt:3,dft:[3,4,11],diag_elem:13,diagaon:13,diagon:13,diagram:[0,3,17],diamond:17,dict:[0,5,9,13,15,17],dict_data:13,dict_item:9,dictionari:[2,3,6,9,13,14,15,17,19],dicttoobject:[5,13],did:3,diego:[1,19],dielectr:3,dielectric_const:[2,11],differ:[3,5,6,9,13,14,15,19],differenti:13,difficult:6,diffract:[3,5,13],digit:3,dihedr:13,dilut:13,dimens:13,dimension:[3,5,13],direct:[3,13,17],direct_gap:13,directli:[13,15,17],directori:2,disagr:3,disallow:9,disclaim:19,discontinu:13,discover:2,discoveri:3,discrep:3,discret:13,discuss:[3,13],disk:[2,11,13,17],disord:13,disordered_pymatgen:13,dispers:[3,13],displai:[4,13,17],dist:13,dist_bin:13,dist_exp:13,distanc:[3,5,13,15],distibut:13,distinct:13,distort:[3,13],distribut:[3,5,13,15,17,19],divid:[13,17],dmin:[13,15],doc:[0,3,9,13,17],docstr:13,document:[7,9,13,14,17],doe:[2,3,6,13,17,18,19],doi:[3,9,13],doifind:13,doing:[9,13,14],domin:3,don:13,donald:3,done:[2,9,13],donni:1,dop:13,dope:13,dopingfermi:[0,5,13],dopp:[0,1],dos:[8,9,22],dos_fermi:13,dosasymmetri:[0,5,13],dosfeatur:[0,5,13],dosfeaturestest:14,dot:[9,19],doubl:[0,3],double_perovskites_gap:[2,11],double_perovskites_gap_lumo:[2,11],down:[6,13,17],download:[2,11],download_if_miss:[2,11],downstream:6,dramat:13,drop:[0,2,11,19],drop_nan_column:[6,11],drop_suspect:11,dropcol:2,dropexclud:19,dropna:4,dryad:3,dryad_gn001:3,dscribe:[0,5,13],dtu:3,dtype:[14,19],due:[0,3],dunn:[0,1,6],duplic:3,dure:13,dwaraknath:[0,3],dylla:[0,1,6],dynam:13,e_above_hul:[3,4],e_electron:[2,3],e_exfol:3,e_form:3,e_hul:3,e_tot:[2,3],eaaq1566:3,each:[2,3,5,9,11,13,14,15,17,19],earth:[3,17],easi:[6,7,13,14],easier:6,easiest:7,easili:2,edg:[3,5,13],edit:[2,19],editor:3,effect:[3,13,14,19],effici:[0,3,5,9,13,19],eigenvalu:[3,13,15],eij_max:3,either:[2,3,13,14,17,19],el_amt_dict_:13,el_list_:13,elast:[3,4,6,11,13,17],elastic_anisotropi:3,elastic_tensor:[2,3,11],elastic_tensor_2015:[2,6],elastic_tensor_origin:3,electr:[3,17],electron:[3,13],electron_dens:13,electronaffin:[5,13],electroneg:[0,5,6,13],electronegativitydiff:[5,13],electronicradialdistributionfunct:[5,13],electrostat:[3,13],elem:19,elem_embed:15,elem_embedding_fil:15,elema:19,elemb:19,element:[0,3,5,6,9,13,14,15,19],elementfract:[5,13],elementproperti:[0,4,5,13],elements_handbook:19,elimin:13,elmeent:13,elment:13,elong:3,els:[7,13],elsevi:13,email:[13,14],emb:17,embed:[0,19],emeri:3,emery2017:3,emery_2017:3,empir:[13,19],empirici:13,emploi:[6,13,15],emu:3,en_diff_stat:13,enabl:[3,6,13],encod:[2,19],encount:13,encourag:6,end:[3,13,17,19],energei:13,energet:3,energi:[0,3,5,11,13,19],energy_cutoff:13,enforc:0,engin:11,enough:13,ensembl:4,ensur:[2,13,18],enter:7,enthalpi:[3,5,13,19],entir:13,entri:[2,3,4,9,11,13,14,15,17],entropi:13,enumerate_all_bond:13,enumerate_bond:13,env:[5,13],environ:[0,3,4,5,6,9,11,13],epoch:13,eprint:3,eps_electron:3,eps_tot:3,epsilon_i:3,epsilon_x:3,epsilon_z:3,equal:[3,13,15,17],equilibrium:13,equival:13,eref:13,eric:3,error:[0,3,13,17,18,19],error_bar:17,especi:3,essenti:13,estiat:13,estim:[3,5,13,14],eta:13,etas_g2:13,etas_g4:13,etc:[0,3,6,7,9,13,14,17],euclidean:13,evalu:[3,13,14],evan:3,even:13,everi:[6,13,15,19],everyon:6,evgeni:1,ewald:[0,3,13],ewald_energi:13,ewald_site_energi:13,ewaldenergi:[5,13],ewaldsiteenergi:[5,13],exact:9,examin:4,exampl:[0,2,4,7,9,13,15,17,19],except:[9,13,19],exclud:[9,13,19],exclude_elem:13,exclude_field:9,exclude_rang:9,exclus:13,execut:6,exercis:[10,12,14,16,18,21],exfoli:3,exfoliation_en:3,exhaust:3,exist:[2,3,5,13,17,19],exp:13,exp_dict:13,expand:13,expect:[2,13,17,19],expected_length:17,expedit:2,expens:[3,13,19],experi:[3,6],experiment:[3,6,9,13],experimental_formation_enthalpies_for_intermetallic_phases_and_other_inorganic_compound:3,explain:13,explan:11,explicit:[9,13],explicitli:[2,13],explor:4,expon:13,exponenti:13,express:13,expt:3,expt_formation_enthalpi:11,expt_gap:11,extasciitild:3,extend:[0,3],extens:13,extern:6,extra:[2,13],extract:[3,4,6,13,15,19],extract_featur:15,extrem:[3,13],extrema:13,extremum:13,f_el:13,f_ij:13,faber:[3,13],face:[3,13],face_dist:13,facet:13,facil:9,fact:13,factor:[3,13,15],faghaninia:[0,1,6],fail:[13,14],fall:13,fals:[2,9,11,13,14,15,17,18,19],famili:[3,17],fang:3,far:[3,13],fast:[3,13,14],faster:[0,6,13],favor:13,fcc:13,fe2o3:[9,13],fe3o4:[6,13],featur:[0,3,8,11,19,22],feature_importances_:4,feature_label:[0,13,14],featureunion:19,featurizar:13,featurize_datafram:[0,4,13],featurize_label:13,featurize_mani:[0,13],featurize_wrapp:13,featurizers:0,fec0:13,fee:19,felix:3,feng:3,fermi:[3,5,13],fermi_c1:13,fermi_c:13,fermido:13,ferri:13,ferro:3,ferroelectr:3,fetinb:[3,11],few:[0,6],field:[3,5,9,11,13,17],fig:17,figrecip:[0,8,22],figshar:[2,3],figur:[6,17,18],file:[0,3,11,13,15,17,18,19],file_path:2,filenam:[4,6,17,19],filepath:17,fill:2,filter:[2,4,6,9,13,15],filtered_dict:15,filterwarn:4,final_structur:9,find:[3,5,6,13],find_ideal_cluster_s:13,find_method:13,finder:13,fine:17,fingerprint:[0,5,13],fingerprinttest:14,first:[2,3,5,7,9,13,15,17,19],fit:[0,9,13,14,19],fit_arg:13,fit_featur:0,fit_featurize_datafram:13,fit_kwarg:[13,14],fit_transform:13,fittablefeatur:14,five:13,fix:[0,2,13,17],fixtur:[10,12,14,16,18,21],flag:13,flatten:[0,9,13,15,19],flatten_dict:[8,22],flattendicttest:21,flexibl:[6,9],flla:[2,11],fname:18,fold:[4,13],folder:[2,7,11],follow:[2,6,7,9,13,19],font:17,font_styl:17,fontcolor:17,fontfamili:17,fontscal:17,fontsiz:17,fopen:18,forbidden:[13,17],forc:[3,5,13,17,19],forg:[7,9],fork:6,form:[2,3,4,9,13,17],formal:[5,13,19],format:[0,2,3,4,5,9,13,14,17,19],formation_energi:3,formation_energy_per_atom:[3,4,9,13],formation_enthalpy_amor:13,formation_enthalpy_int:13,formation_enthalpy_ss:13,formul:13,formula:[2,3,9,11,13,17],fortran:13,forum:7,forward:13,foster:[6,9],found:[3,6,11,13,17,19],fourier:[5,13],frac:13,frac_magn_atom:13,fraction:[0,5,13,15],frame:[13,17],framework:[3,19],francesca:3,francesco:3,frequenc:[3,13,15],frequent:15,fresh:13,fritz:3,from:[0,2,3,7,9,11,13,14,15,17,19],from_preset:13,from_record:9,front:19,frost:[0,1],frustratingli:3,fuel:3,full:[3,6,7,9,11,13],func:15,funcion:13,function_list:13,functional_perturbation_theory_phonons_for_inorganic_materi:3,functionfeatur:[0,5,13],fundament:3,further:[0,1,3,13],futur:[3,13,14],fysik:3,g_n:13,g_reuss:3,g_voigt:3,g_vrh:[3,6,17],gamma:[3,13],gammas_g4:13,gamst:3,ganos:[0,1],gap:[2,3,6,9,11,13,17],gap_ao:13,garcia:13,gather:13,gaussian:[5,13,15],gaussian_kd:13,gaussian_kernel:19,gaussian_smear:13,gaussiandist:[13,15],gaussiansymmfunc:[0,5,13],gdp:17,gdrf:0,geerl:3,gener:[2,3,6,11,13,14,15,17,18,19],generalizedradialdistributionfunct:[5,13],generate_expressions_combin:13,generate_json_fil:21,generate_string_express:13,genom:[3,19],geoffroi:3,geom_find:13,geom_std_dev:15,geometr:[5,13,15],geometri:13,georg:3,gerbrand:3,get:[0,5,9,11,13,15,19],get_:9,get_all_nearest_neighbor:19,get_all_nn_info:19,get_atom_ofm:13,get_available_dataset:11,get_bandstructure_by_material_id:9,get_bindex_bspin:13,get_bv_param:[13,19],get_cbm:13,get_cbm_vbm_scor:13,get_charge_dependent_properti:19,get_charge_dependent_property_from_speci:19,get_chem:13,get_chg:13,get_data:9,get_datafram:[4,6,9],get_dataset_attribut:11,get_dataset_cit:11,get_dataset_column:11,get_dataset_column_descript:11,get_dataset_descript:11,get_dataset_num_entri:11,get_dataset_refer:11,get_dimension:13,get_distribut:13,get_elemental_properti:19,get_ideal_radius_ratio:13,get_mean_ofm:13,get_mixing_enthalpi:19,get_nearest_neighbor:19,get_nn_info:19,get_ohv:13,get_oxidation_st:[13,19],get_param:13,get_prop_by_material_id:9,get_single_ofm:13,get_site_dos_scor:13,get_structure_ofm:13,get_valu:9,get_wigner_coeff:13,getter:[0,4],gfa:3,gga:3,gian:3,giantomassi:3,gii:13,git:[0,7],github:[4,6,7,9,13,19],give:[0,13,17],given:[2,5,13],glass:[3,13,19],glass_binari:11,glass_ternary_hipt:11,glass_ternary_landolt:11,gllbsc:3,global:[0,5,13],globalinstabilityindex:[5,13],globalsymmetryfeatur:[5,13],globu:9,gn001:3,goe:0,gonz:3,good:[3,7,13,14,18],googl:[6,9,13],got:[0,6,19],gov:[3,13,14],govern:3,gowoon:3,gpa:[3,4,6],gpaw:3,graf:3,graph:[5,13,19],grdf:[0,5,8,13],grdftest:16,great:4,greater:[3,13],greatli:3,green:17,grei:17,griddata:13,gritsenko:3,ground:[13,14],group:[2,3,4,5,6,13,17],group_col:17,grow:[2,6],gto:13,guarante:[13,14,19],gubernati:3,guess:13,guid:[3,6],guidanc:3,guidelin:2,guido:3,gunter:[3,9],h_fea_len:[13,15],h_tran:13,hack:2,hackingmateri:[1,7],half:3,hamilton:19,handbook:19,handl:[2,9,14],hansen:[5,13],hard:13,harmon:[0,3,5,13],has:[2,3,6,13,14,17],has_oxidation_st:13,hat:[0,13],hattrick:3,hautier:[3,19],have:[3,6,7,9,13,15,17],hayr:19,hcp:13,head:4,heat:[3,19],heatmap:17,heatmap_bas:17,heatmap_df:17,heidelberg:3,height:17,help:[6,7,13,14,15,19],helper:[2,11,19],henri:3,henriqu:3,here:[2,3,4,6,13,19],hetero_feature_union:19,heterogen:0,heteroval:13,heusler:[3,11],heusler_magnet:2,hex:17,hexagon:[3,13],hidden:[13,15],high:[3,13],higher:[0,7,9,17],highest:13,hill:3,hinder:3,hipt:3,histnorm:17,histogram:[13,15,17],histori:0,hitp:3,holder:15,holder_mean:[0,15],hole:[3,13],home:7,homo:[5,13],homo_charact:13,homo_el:13,homo_energi:13,homogen:19,homogenize_multiindex:19,hook:[10,12,14,16,18,21],horizont:17,horton:1,host:13,hot:[13,17],hous:6,hover:17,hovercolor:17,hoverinfo:[0,17],hovermod:17,how:[2,3,5,6,13,17],howev:3,howpublish:3,html:[3,4,9,13,17,19],http:[3,4,7,9,13,17,19],hull:3,human:13,hundr:3,hybrid:[0,5,13],hyperlink:13,ibz:13,icosahedra:13,idbrown:19,idea:13,ideal:[5,13,14,19],ident:[3,13],identif:3,identifi:[2,3,11,13],idiom:19,idx:[13,15],idx_field:9,ieee:3,ignor:[0,4,11,15,17,19],ignore_error:13,iii:3,imag:17,immut:[5,13],implement:[0,6,9,13,14,17,19],implementor:[0,13,14],implicit:19,impos:17,improv:[0,3,6],inc:3,includ:[0,2,3,5,7,9,11,13,14,17,19],include_elem:13,include_metadata:[2,11],include_structur:11,inclus:[9,13],incorpor:[3,9],incorrect:11,increas:[13,17],independ:13,index:[0,3,5,6,9,13,14,19],index_mpid:9,indic:[3,4,13,15,17],individu:[2,9,13,17],infer:13,influenc:3,info:[2,5,9,11,13],inform:[2,3,6,7,9,11,13,14,17],informat:[1,3,6],inher:[5,13],initi:[3,13,14,15,19],initial_structur:9,initialize_pairwise_funct:15,initio:3,inner:13,innov:3,inorgan:[3,19],inou:19,inplac:[0,13],input:[0,3,5,7,9,13,14,15,17],input_variable_nam:13,insid:17,inspir:[3,5,13],instabl:[0,5,13],instal:[0,13],instanc:[13,19],instanti:[15,17,19],instead:[0,13,15,17],institut:[13,14,19],integ:[3,13,19],integr:[0,5,13],intend:13,intens:3,inter:13,interact:[3,5,6,13,15,17,19],interest:19,interfac:[0,2,5,6,9,13,19],intermetal:[3,5,13],intern:[0,3,19],interoper:13,interpol:13,interpret:17,intersect:13,interv:3,intreract:17,introduc:[0,3],introduct:[3,19],intuit:0,invari:13,invers:[3,13,15],inverse_mean:15,investig:3,invit:3,invoc:9,invok:13,involv:6,ioanni:3,ion:13,ionic:[3,5,6,13],ionproperti:[5,13],iop:3,iopscienc:3,iotest:21,ipython:17,irina:3,irreduc:13,is_cbm:13,is_gap_direct:13,is_int:9,is_notebook:19,isbn:19,isn:[2,11],isol:13,issn:3,issu:[0,3,7],istructur:[5,13,19],item:[2,11,13,17],itemselector:19,iter:[3,13,15],iterate_over_entri:13,ith:13,its:[2,3,5,6,13,14,17,19],itself:[6,13],iucr:[13,19],iucrbondvalencedata:19,iupac:[13,19],ivano:3,jac:3,jacobsen:3,jain2013:3,jain:[0,1,3,6,9,13,14,19],jakoah:3,jan:3,jaramillo:3,jarvi:[0,3,5,11,13],jarvis_dft_3d:6,jarviscfid:[5,13],jason:[1,3],java:19,jdft_2d:3,jdft_3d:3,jeffrei:3,jet:17,jid:3,jime:1,jmolnn:13,jom:9,jong:3,jose:3,joseph:1,journal:[3,13],jpclett:3,jpeg:17,json:[0,2,3,5,6,9,13,15,18,19],json_data:13,jsontoobject:[5,13],jul:3,julien:1,jupyt:[0,6,17,19],just:[2,4,6,13,18],jvasp:3,k_condit:[3,11],k_condition_unit:3,k_expt:3,k_reuss:3,k_voigt:3,k_vrh:[3,4,6,17],kalish:3,kamal:[1,3],kanakkithodi:3,karsten:3,kawazo:3,keep:[6,13],kei:[0,3,4,9,13,14,17,19],kelvin:[3,13],kernel:[3,8,22],kevin:3,keyword:[2,3,9,11,13,15,17],kfold:4,kim2017:3,kim:3,kim_meschel_nash_chen_2017:3,kind:13,kiran:1,kittel:19,knc6:3,know:[6,13],knowledg:[3,13],knowledgedoor:19,known:[13,19],kocher:19,koki:1,kondor:13,kpoint:13,kpoint_dens:[2,3],krishna:3,kristian:3,kristin:3,kurtosi:[0,15],kwarg:[9,13,15,17],kyle:1,l_2:13,l_max:13,lab:1,label:[0,6,13,14,15,17,19],lack:14,lambda:[4,13],landi:3,landolt:3,landoltbornstein1997:3,landscap:3,lanthanid:13,laplacian:3,laplacian_kernel:19,larg:[0,3,13],larger:13,largest:13,last:[3,13],later:[2,3],latest:[0,7,13],latest_model:13,latex:13,latexify_label:13,latt:[3,13],latter:17,lattic:[3,9,13],lattice_typ:13,law:[3,13],lawrenc:1,layer:[3,13,15,19],layout:17,lbl:[13,14],lbnl:[13,14],lead_kei:19,learn:[2,3,4,5,6,9,13,15,19],least:[3,13,15,17],led:1,leeuwen:3,left:[13,17],legaspi:[0,1],legend:[4,17],len:[4,9,13,17],length:[0,5,6,13,15,17],lenth:3,less:13,let:[4,6],lett:13,letter:3,level:[3,5,6,13,19],lfs:0,librari:[4,6,7,13,19],licens:6,light:3,lightweight:13,like:[0,2,3,5,6,9,13,14,15],likelihood:7,lilienfeld:3,limit:[3,6,9,13,17],limits_:13,lin:3,lindmaa:3,line:[4,6,9,13,17],line_mod:9,linear:[5,13,17,19],linear_model:4,linearregress:4,link:[2,3,9,13],linkinghub:13,liquid:13,list:[0,2,3,5,6,9,11,13,14,15,17,19],listlik:13,literatur:[13,19],liu:3,load:[3,6,11,13,19],load_boltztrap_mp:11,load_brgoch_superhard_train:11,load_castelli_perovskit:11,load_citrine_thermal_conduct:11,load_dataframe_from_json:19,load_dataset:[2,3,6,11],load_dielectric_const:11,load_double_perovskites_gap:11,load_double_perovskites_gap_lumo:11,load_elastic_tensor:[2,11,17],load_expt_formation_enthalpi:11,load_expt_gap:11,load_flla:11,load_glass_binari:11,load_glass_ternary_hipt:11,load_glass_ternary_landolt:11,load_heusler_magnet:11,load_jarvis_dft_2d:11,load_jarvis_dft_3d:[6,11],load_jarvis_ml_dft_train:11,load_m2ax:11,load_mp:11,load_phonon_dielectric_mp:11,load_piezoelectric_tensor:11,load_steel_strength:11,load_wolverton_oxid:11,loader:[0,2,6,13],local:[0,3,5,6,13,14,17],local_env:13,local_ep:9,localgeometryfind:13,localpropertydiffer:[5,13],locat:13,log:[7,13,17],logan:[1,3],logarithm:13,logic:0,login:9,longest:13,longitudin:3,longtensor:15,look:[2,9,11,13,15,18],lookman:3,lookuip:0,lookup:[13,19],loom:2,loop:13,lord:13,lot:0,louvain:1,low:3,lowel:3,lower:[0,3,9,17],lowest:[3,13],lr_mileston:13,lr_regress:4,lumo:[2,3,5,11,13],lumo_charact:13,lumo_el:13,lumo_energi:13,m2ax:11,m2ax_elast:2,m_e:3,m_ij:13,m_n:3,m_p:3,maarten:3,machin:[2,3,5,6,9,13,19],machine_learn:9,made:[2,3,19],magn_moment:13,magnet:[3,5,11,13],magneton:3,magnitud:13,magpi:[0,13,19],magpiedata:[0,13,19],mai:[0,3,9,13,19],main:[3,13,14,19],mainli:[3,13],maintain:[2,13],major:[0,13],make:[0,3,6,7,13,15,17,18,19],make_datafram:9,make_plot:[4,17],make_test_data:14,manag:0,manageri:17,manhattan:3,mani:[0,3,6,13,14],manifest:3,manipul:6,manner:13,mannodi:3,mansouri:3,manual:[2,3],map:[2,3,4,9,13,15,17],map_kei:13,mapi_kei:[4,13],mapidoc:4,mar:3,marcel:3,marco:3,marcu:3,margin:17,margin_bottom:4,margin_left:4,mark:3,marker:17,marker_outline_width:4,marker_scal:17,martinez:13,mass:[3,13],mass_i:3,mass_x:3,mass_z:3,masumoto:3,mat_:13,match:[2,3,9,13],match_field:9,match_rang:9,mater:[3,6,19],mater_:13,materi:[2,3,9,11,13,19],material_id:[2,3,6,9,17],material_id_list:9,materials_id:9,materialsproject:4,materialsvirtuallab:19,math:13,mathew:[0,1],matmin:5,matminer_data:11,matminer_exampl:[0,6],matric:[13,14],matrix:[3,5,13,15,17],matrixfeatur:14,matscholar_el:13,matscholarelementdata:[13,19],matscimalcolm:0,matt:1,matteo:3,matter:[3,17,19],matur:2,max:[1,9,13,15,17,19],max_column:4,max_csm:13,max_cut:13,max_dist_fac:13,max_ionic_char:13,max_l:13,max_measur:9,max_num_nbr:[13,15],max_oxi:13,max_result:9,max_row:4,max_typ:13,maximum:[0,5,9,13,15,17],maximumpackingeffici:[5,13],mayb:13,mckenzi:3,mcmaster:19,mdf:[0,7,9],mdf_dr:9,mdfdataretriev:9,mdfdataretrievaltest:10,mean:[0,3,4,5,9,13,15,17],mean_ofm:13,mean_squared_error:4,meaning:13,meant:13,measur:[3,6,13],mechan:3,median:17,megnet:[0,19],megnet_el:13,megnetelementdata:19,mehta:3,melt:[3,13],melting_point:[4,13],meltspin:[3,11],memori:13,mendeleev:13,mention:13,merg:3,meschel:3,messag:[0,4],meta:[2,3,11],metadata:[3,11],metal:[3,5,13,19],method:[0,3,6,9,10,11,12,13,14,16,17,18,19,21],methodnam:[10,12,14,16,18,21],metric:[3,4,11],miao:3,michel:13,michiel:3,michigan:1,mickel:13,micro:3,microwatt:3,mid:19,midgap:13,miedema:[0,5,13,19],mild:17,million:19,mimic:3,min:[13,17],min_measur:9,min_oxi:13,min_rel_dist:13,mind:3,mine:[0,6],mini:[0,13],minim:13,minimum:[9,13,15,17],minimumokeeffenn:13,minimumrelativedist:[5,13],minimumvirenn:13,miniumdistancenn:13,minor:[0,3],minut:4,miracl:13,miranda:3,misc:[0,3],mismatch:[5,13],miss:[0,2,9,13],mistak:2,mit:1,mix:[5,13,19],mixingenthalpi:19,miyagi:3,mode:[0,4,9,13,15,17,19],model:[0,2,3,5,6,13,15,19],model_select:4,modif:2,modifi:[0,2,13,15,17],modify_dataset_metadata:2,modul:[5,6,22],modulu:[3,4,6],molar_volum:13,molecul:[3,13],molecular:[3,13],molybdenum:3,moment:[3,13],momentum:13,mongo:[0,9],mongodataretriev:[6,9],mongodataretrievaltest:10,mongodb:[6,9],monoclin:13,monolay:3,monolith:3,month:3,monti:2,montoya:[0,1,6],montyencod:[0,2],more:[0,2,3,4,5,6,9,13,14,15,17,19],most:[0,3,13,14,18],mostli:3,motif:[0,13],mouseov:17,move:0,mp_decod:9,mpd:[0,6],mpdataretriev:[0,4,6,9],mpdataretrievaltest:10,mpid:3,mpr:4,mprester:9,mrdjenovich:3,mson:[5,13],msonabl:13,mu_b:3,much:[5,13],multi:[0,13],multi_feature_depth:13,multi_weight:13,multiargs2:14,multicompon:13,multifeatur:[0,14],multiindex:[13,19],multipl:[0,2,3,5,13,14,15,17],multiplefeatur:[0,5,13],multiplefeaturefeatur:14,multipli:13,multiprocess:[0,13],multisteplr:13,multitypefeatur:14,muraoka:[0,1],must:[9,13,17,19],mutual:13,my_ohv:13,mydataretriev:9,n_0:13,n_bin:[13,17],n_cb:13,n_conv:[13,15],n_el:13,n_epoch:13,n_estim:4,n_ex1_degen:13,n_ex1_norm:13,n_h:15,n_i:13,n_job:[0,4,13],n_max:13,n_nearest:13,n_neighbor:13,n_site:13,n_split:4,n_vb:13,nacl:13,name:[0,2,3,5,9,11,13,14,15,17,19],nan:[0,4,9,11,13,19],nanolamin:3,nanowir:3,nash:3,nat:13,nation:1,nativ:9,natur:[3,13],nband:13,nbr_fea:15,nbr_fea_idx:15,nbr_fea_len:15,ncomms9123:13,ndarrai:[13,15,17],ndr:13,nearbi:13,nearest:[5,13,14,19],nearestneighbor:[5,13],nearli:13,nearneighbor:[0,13,19],necessari:[2,13],need:[0,2,13],neg:[4,13],neigh_coord:13,neigh_dist:13,neighbor:[3,5,13,14,15,19],nest:19,nested_dict:19,network:[5,13,19],neural:[5,13,19],neutral:13,neutron:13,newli:2,next:[13,17],nice:17,nichola:1,nil:1,nishikawa:[0,1],nist:[1,3,13],nitrid:3,nlp:19,no_latt:13,no_oxi:13,nomin:[5,13],non:[3,9,13,14,19],none:[2,4,9,11,12,13,14,15,17,19],nonequilibrium:3,nonloc:13,nonmet:19,nor:19,norm:[3,5,13],normal:[13,17],normalize_s:17,northwestern:1,notat:[9,19],note:[3,9,13,17,19],notebook:[0,4,6,17,19],notestin:3,noth:13,notic:19,novel:3,now:[0,4,6],npj:[3,19],npjcompumat:3,nsite:[2,3,4,13],nth:13,nuclear:[5,13],num:9,num_atom:13,num_electron:3,num_entri:11,num_work:13,number:[0,3,4,5,6,9,11,13,14,15,17],numer:[6,13,14,17,19],numeric_head:[2,12],numpag:3,numpi:[4,13,15],nx1:13,obit:3,object:[0,2,3,5,6,9,13,15,17,19],object_head:[2,12],observ:[3,13],obsolet:[13,14],obtain:[3,6,9,13],occup:13,occupi:[3,13],occur:[13,15],oct:3,octahedr:13,off:[13,17],offici:0,offlin:[4,17],ofm:[0,13],often:3,ohv:13,old:0,oliynyk:3,omega:13,omit:[13,17],onc:2,one:[2,3,5,6,13,14,17],ones:13,ong:[1,3,9,19],onli:[0,2,3,9,11,13,17,19],onlin:[6,17,19],onlinelibrari:3,ontario:19,onto:17,oop:0,op_typ:13,open:[2,3,6,7,17,18,19],open_plot:18,oper:[6,13,15,19],opportun:[13,14],oppos:[2,13],ops:[0,13],opsitefingerprint:[5,13],opstructurefingerprint:0,opt:3,optb88vdw:3,optic:3,optim:13,optimum:13,option:[0,2,3,4,9,11,13,15,17,19],opval:13,oqdm:9,oqmd:[3,9],oqmdid:3,orbit:[5,13],orbital_scor:13,orbitalfieldmatrix:[0,5,13],orcid:3,order:[0,3,5,6,13,17],org:[3,9,13,19],organ:3,orient:[3,13,17,19],orig_atom_fea_len:15,origin:[0,2,3,6,9,13,19],orthogon:13,orthorhomb:13,other:[2,3,6,9,13,14,17,19],otherwis:[11,13,17],our:[3,6,7,13],out:[2,3,4,6,13],outcar:9,outdat:0,output:[0,4,5,6,7,9,13,17,18,19],outsid:[2,17],over:[2,3,13,17],overhaul:0,overhead:13,overlai:17,overlaid:17,overlap:[5,13],overrid:[9,13,17],overridden:[13,14],overview:13,overwrit:[13,17],overwrite_data:13,own:[17,19],owner:19,oxi:0,oxid:[0,3,5,11,13,19],oxidationst:[5,13],oxidationstatedependentdata:19,oxidationstatemixin:13,oxidationstatesmixin:19,oxyfluorid:3,oxyfluoronitrid:3,oxygen:3,oxynitrid:3,oxysulfid:3,p011002:3,p_0:13,p_ex1_degen:13,p_ex1_norm:13,p_list:13,p_n:13,p_norm:13,pack:[0,5,13],packag:[0,2,3,6,22],package_data:0,pad:[13,17],page:[3,6,9,13],pair:[13,17,19],pairwis:[13,15],pairwise_grdf:13,panda:[0,2,3,9,13,17,19],paper:[0,6,11,13],paradigm:3,parallel:[0,17],parallel_coordin:17,parallelis:13,param:[0,13,17],paramet:[0,3,5,9,13,14,17,19],parameter:13,parcoord:17,parent:19,pari:13,parri:3,pars:[6,13],parse_scalar:9,parseabl:13,part:[3,13],partial:[0,5,13],partialradialdistributionfunct:[5,13],particular:[5,9,13,19],particularli:13,pass:[2,13,14,15,17,19],patch:0,path:[2,3,11,13,15,19],pattern:[3,13],pattern_length:13,paul:13,paw:3,pbar:13,pbe:3,pdf:3,pdo:13,peak:3,pearson:3,pec:3,penal:13,peopl:13,per:[3,4,5,13],percent:3,percentag:13,perfect:4,perform:[0,2,3,5,6,13],period:[3,5,13,19],period_tag:13,pernici:0,perovskit:[3,13],persson:[3,6,9],perturb:[3,13],pervoskit:3,petousi:3,petousis2017:3,petretto2018:3,petretto:3,petretto_dwaraknath_miranda_winston_giantomassi_rignanese_van:3,pf_n:3,pf_p:3,pf_rf:4,pham:13,phase:[0,3,13,17],phdo:3,phenomena:3,phi:13,philip:3,phonon:3,phonon_bandstructur:9,phonon_ddb:9,phonon_dielectric_mp:11,phonon_do:9,photoelectrochem:3,photon:3,phy:[3,13,19],physic:[3,6,13,19],physiochem:3,physrevb:[3,13],physrevmateri:[3,13],picnic:[6,17],piezo:3,piezoelectr:3,piezoelectric_tensor:[2,11],pif:9,pii:13,pilania2016:3,pilania:3,ping:[1,3],pip:0,pipelin:[0,8,13,22],pixel:17,place:[2,13],plane:3,plata:3,platform:[2,7],pleas:[0,6,9,13,15,19],plot:[0,8,18,22],plot_count:17,plot_mod:4,plot_titl:4,plotli:[4,17,18],plotlydict:17,plotlyfig:[0,4,6,17,18],plotlyfigtest:18,plu:9,pmid:3,pml:13,png:17,point:[0,3,5,6,13,17],point_group:3,poisson_ratio:[3,6,17],pol:3,polar:3,poly_electron:[2,3],poly_tot:[2,3],polycrystallin:3,polyhedra:13,polyhedron:13,polynomi:13,pool:[13,15],popul:4,portland:17,poscar:[2,3,11],posit:[3,5,13],possibl:[3,4,5,9,11,13,19],post:[2,7],postprocess:13,pot_ferroelectr:[2,3],potenti:[3,13],powder:[5,13],power:[3,6,13,15],practic:13,prb:13,prdf:[0,5,13],pre:[2,13,18],precheck:[0,13,14],precheck_datafram:[0,13,14],precis:[3,17],predict:[3,6,13,15,19],predictor:3,prefer:[2,9,13,17],prep:2,prep_dataset_for_figshar:2,prepar:6,preprint:19,preprocessor:2,present:[3,6,13,17,19],preserv:19,preset:[0,13],preset_nam:13,pretrain:13,pretrained_nam:13,pretty_formula:4,prevent:[2,13,17],previous:3,primari:[2,13,15,19],primarili:19,primit:13,principl:[3,9],print:[4,9,11,13,17],print_dataset:11,print_descript:11,print_freq:13,print_properties_opt:9,prinz:3,prior:[2,3,13],prmateri:13,probabl:[13,17],problem:[3,7],procedur:[2,3],process:[2,3,6,11,13],prod:13,produc:[2,3,13],product:[5,13],profession:6,profit:19,program:9,progress:[0,13],progressbar:0,project:[0,2,3,5,9,11,13,19],promis:3,prone:13,prop:[9,13],proper:[2,13],properli:[0,2,14],properti:[0,2,3,4,5,6,9,13,14,15,17,19],property_nam:19,propertystat:[0,13,15],proportion:17,propos:13,protect:[3,13],protocol:2,prove:3,provid:[2,3,6,9,11,13,14,15,19],proxim:13,pruyn:9,pub:3,publicli:3,publish:[3,19],puch:13,pull:[6,7,11],pure:3,purpos:[2,3,9,13,19],put:13,pw91:3,py2:0,py3:0,pycc:0,pyguid:[9,13],pymatgen:[0,3,4,5,7,9,13,14,15,16,18,19,21],pymatgendata:[4,13,19],pymatgentest:[14,16,18,21],pymetgendata:13,pymongo:9,pypi:0,python:[0,2,5,7,13,15,17,19],pytorch:0,qnd:13,qua:3,qualiti:[2,14],quantifi:[5,13],quantil:[15,17],quantit:3,quantiti:[3,6,13],quantum:[3,13],quartil:0,quasi:[3,9],quaternari:[3,13],queri:[0,6,9,11],question:[6,13,19],quick:[7,9,13],quickli:[0,2,13],quit:18,quotient:13,r2bacuo5:13,r_c:13,r_const:13,r_cut:13,r_i:13,r_ij:13,r_j:13,radial:[3,5,13,15],radialdistributionfunct:[5,13],radiat:13,radii:[6,13],radiu:[13,15],radius_ratio:13,rai:[3,13],rainbow:17,rais:13,raman:3,ramprasad:3,randi:3,random:[5,13,15],random_se:[13,15],random_st:4,randomforestregressor:4,randomli:13,rang:[3,5,9,13,15,17],ranganathan:13,rapid:3,rare:3,rate:13,rather:[9,13,14],ratio:[3,13],raw:[3,5,9,13,19],rbf:13,rdbu:17,rdf:[0,5,13],reach:13,reaction:3,read:[13,19],read_excel:2,reader:13,readi:[2,13],readili:[6,9],readthedoc:13,reason:13,receiv:19,recommend:[9,13,17,19],record:[9,19],rectangular:[13,15],recurs:19,red:17,redesign:0,redf:[5,13],reduc:[3,13],redund:13,reed:3,ref:13,refactor:0,refer:[0,3,5,9,11,13,14,19],refin:3,refitt:14,reflect:[13,17],refract:3,refractor:13,refresh:18,refresh_json:18,regard:19,regardless:17,region:13,regress:[13,15,19],regressor:3,regularli:2,rel:[3,5,13,17,19],relat:[3,5,13,19],relax:3,releas:0,relev:[4,6,9,13],remain:[13,19],remark:3,remov:[0,4,9,19],remove_int:9,ren:3,renam:[0,2],render:13,reneaaq1566:3,renorm:0,rep:3,repeat:[3,13],replac:[2,9,13],repo:[0,6,13,15],report:[3,5,13,19],repositori:[3,6,7],repres:[3,4,5,6,13,15,17],represent:[0,3,5,9,13,17],reproduc:[3,13,19],request:[6,9,11],requir:[0,2,3,7,9,13,14,17],research:[1,2,3,6,9,19],resembl:[5,13],reset:13,resili:0,resolut:17,resolution_scal:17,resolv:13,resourc:[9,19],resource_typ:9,respect:[3,6,13,17],respons:[3,19],rest:[3,9,17],result:[2,3,6,9,13,14,15,19],retrain:3,retreiv:19,retriev:[0,2,3,4,9,11,13,19],retrieve_aflow:[8,22],retrieve_bas:[8,22],retrieve_citrin:[6,8,22],retrieve_mdf:[8,22],retrieve_mongodb:[8,22],retrieve_mp:[4,6,8,22],retrieve_mpd:[8,22],retrun:13,return_baglen:13,return_eref:13,return_error:13,return_frac:13,return_lumo:11,return_original_on_error:13,return_plot:17,return_test:13,reuss:3,rev:[3,13,19],revamp:0,reveal:3,review:0,rework:0,rf_import:4,rf_regress:4,rgb:17,ricci2017:3,ricci:3,rich:6,richard:[3,19],rickard:3,right:[13,17],rignanes:3,risi:13,rizvi:3,rmse_scor:4,rnstein:3,robust:[13,19],rodriguez:13,role:3,roman:17,room:[3,11],room_temperatur:11,root:13,rotat:13,rough:13,round:4,routin:[6,13],row:[4,6,9,11,13,17],rowchowdhuri:1,royal:3,rugplot:17,rui:[0,1],rule:13,run:[0,2,3,5,7,10,11,13,18,19],runtest:[10,12,14,16,18,21],runtim:[13,14],rupp:13,ryan:3,s0254058411009357:13,s11837:9,s41598:3,s_n:3,s_p:3,saez:13,said:2,salina:13,samantha:3,same:[5,6,7,9,11,13,15,17,19],sami:1,sampl:[0,3,9,13],sampling_resolut:13,san:[1,19],sanchez:13,sandia:1,sandip:13,satisfi:[3,9,13],satur:3,saurabh:1,save:[2,13,17],save_checkpoint_to_dir:13,save_model_to_dir:13,sayan:1,scalar:[9,19],scale:[3,13,17],scale_factor:13,scatter:[3,17],scatter_matrix:17,scatterplot:17,schedul:13,schema:6,scheme:[0,2,13],schladt:3,schmidt:13,schutt:13,sci:[3,6,19],sciadv:3,scienc:[2,3,6,9],sciencemag:3,scientif:[3,19],scikit:[4,6,13,19],scikitlearn:13,scipi:13,scissor:13,scitat:13,scope:13,score:[4,13],screen:3,scroll:[6,13],sdata2017162:3,sdata:3,search:[3,6,9,13,15],second:[2,13,15,17,19],secondary_field:9,section:3,see:[0,2,3,4,6,7,9,11,13,14,15,17,18,19],seebeck:[3,9],seed:[13,15],seen:3,seko:[0,13],select:[2,5,6,13,17,19],self:[2,13,14,15,17,19],semi:13,semiconduct:3,semiconductor:[3,13],semisolid:9,send:17,sens:[13,17],sensibl:9,sensit:[3,13],sep:3,separ:[0,2,3,13,15,17],seri:[3,5,13,14,15,17],serial:0,serv:2,servic:[2,9],set:[0,2,3,4,6,9,10,11,12,13,14,16,17,18,19,21],set_argu:17,set_chunks:13,set_n_job:13,set_opt:4,set_param:13,setten:3,setten_gonze_persson_hautier_2018:3,setup:[0,2,7,10,12,14,16,18,21],setup_label:17,setupclass:10,sever:[0,2,3,4,13,17],sgd:13,shape:[13,15],share:13,shear:[3,6],shear_modulu:[3,13],shearabl:3,sheet_nam:2,sheild:6,shell:[5,13],shew:15,shield:3,shortcut:0,should:[0,2,3,9,13,14,15,17,19],show:[9,13,17],show_offline_plot:17,showlegend:17,shown:17,shreya:3,shuffl:[4,13,15],shyam:3,shyue:[1,3],sigma:13,sign:13,signatur:[0,13,14,15,19],signific:[5,13],significantli:[3,13],silicid:3,similar:[2,3,5,6,13,17,19],simper:3,simpl:[2,3,6,9,13],simpli:[2,7,17],simul:13,simultan:[13,17],sin:[13,15],sinc:17,sine:[3,13,15],sinecoulombmatrix:[0,5,13],singl:[2,3,13,14,17,19],singlefeatur:14,singlefeaturizermultiarg:14,singlefeaturizermultiargswithprecheck:14,singlefeaturizerwithprecheck:14,singroup:13,site2:13,site:[0,3,6,8,14,19,22],site_dict:13,site_featur:13,site_idx:19,sitecollect:13,sitedo:[0,5,13],siteelementalproperti:[5,13],sitestatsfingerprint:[0,5,13],situat:13,six:2,size:[4,5,13,15,17,19],skew:[0,15],skinner:3,skip:17,sklearn:[0,4,13,19],slab:3,slighli:0,slow:3,slowli:13,sluiter:3,sm_lbs_978:3,small:[2,13],smaller:19,smear:13,smooth:[5,13],smoother:[0,7],smoothli:13,snc:3,snyder:[1,3,6],soap:[0,5,13],soap_kwarg:13,soaplit:13,societ:3,societi:3,softwar:3,solid:[0,3,13,19],solid_angl:13,solut:[0,3,13],some:[0,2,3,6,7,9,13,15,17,18],someon:7,someth:[6,9],sophist:6,sort:[0,9,11,13,15],sort_method:11,sourc:[0,2,3,6,7,9,13,19],source_nam:9,space:[3,13,19],space_group:[2,3],spacegroup:[4,5,13],sparingli:9,spark:3,spars:13,specfi:13,speci:[3,5,13,19],specif:[2,3,5,6,7,13,15,17],specifi:[2,3,4,6,11,13,15,17],spectra:3,spectrum:13,speedup:0,sphere:13,spheric:[5,13],spin:[3,13],split:[3,19],springer:3,springermateri:3,sputter:[3,11],sqrt:[4,13],squar:13,squeri:9,srep19375:3,sro:13,ss_type:13,stabil:[2,3],stabl:[0,3,13,19],stack:[3,17],stackedfeatur:[0,5,13],stackoverflow:19,standalon:13,standard:[2,3,6,9,13,15],start:[13,15,17],stat:[0,4,8,13],state:[0,3,6,9,13,19],static_dict:13,staticmethod:19,statist:[4,5,13,15],stats_area:13,stats_dist:13,stats_vol:13,std:13,std_dev:[4,13,15],steel:[3,11],stefano:3,steinhardt:13,step:[2,13,15],stephen:3,stevanov:19,still:[7,13],stoichiometr:[5,13],stoichiometri:[5,13],storag:2,store:[2,11,13,15,19],store_dataframe_as_json:19,str:[2,4,9,11,13,14,15,17,19],strategi:13,strc:13,strength:[3,11,13],strict:9,string:[0,3,5,9,13,14,15,17,19],string_composit:13,string_of_dataset_nam:2,strip:13,stronger:13,strongest:3,strongli:3,strtocomposit:[5,13],struc:13,struct:[3,9,13],struct_typ:13,structur:[0,2,3,8,9,11,14,15,19,22],structural_st:13,structuralheterogen:[5,13],structure_:13,structure_oxid:13,structure_to_oxidstructur:13,structurecomposit:[5,13],structurefeaturestest:14,structuretocomposit:[5,13],structuretoistructur:[5,13],structuretooxidstructur:[5,13],strucutr:3,stuck:6,studi:[3,19],style:[0,6,9,13,17],styleguid:[9,13],sub:13,sub_polyhedra:13,subclass:[0,9,13,14],submit:6,submodul:[8,22],subpackag:22,subset:[2,11],subshel:13,substitu:6,substitut:[3,13],subtract:13,success:3,successfulli:13,suffici:9,suffix:19,suggest:[3,5,9,13],suit:[2,13],suitabl:19,sum:[3,13,17],sum_n:13,sum_of_3:17,summari:[6,13],summat:13,sun:3,sup:13,supercel:[3,13],superconduct:3,superhard:3,suppl:3,supplementari:3,suppli:13,support:[0,2,9,13,17,19],sure:[7,18],surround:13,survei:3,susan:3,suspect_valu:3,sybrand:3,symbol:[3,4,13,17],symm:[13,15],symm_weight:13,symmetr:[3,13,15],symmetri:[0,5,13],sympi:[7,13],syntax:[6,17],synthesi:3,system:[3,5,7,11,13,17],t_m:13,t_n:13,t_p:13,tabl:[0,3,6,13,19],tabul:19,tag:[9,13],tailor:3,tak:13,take:[0,2,3,6,9,13,15,19],taken:[3,13,17,19],takeuchi:19,tandfonlin:13,tanja:3,target:[3,4,5,9,11,13,15,19],target_col_id:13,target_column:13,target_gap:13,target_motif:13,task:[13,15],tavazza:3,taylor:3,tbmbj:3,teardown:[14,21],tech:13,techniqu:[3,17,19],technolog:3,tehrani:3,tell:6,tellurid:3,temp:17,temperatur:[3,11,13],tensil:3,tensor:[3,15],tent:13,term:[3,5,13],termin:7,ternari:[0,3,13],tessel:[5,13],test:[0,3,4,8,9,11,13,15,17,19],test_af:14,test_ap:14,test_appropriate_kwarg:16,test_atom_custom_array_initi:16,test_atomic_orbit:14,test_averagebondangl:14,test_averagebondlength:14,test_avg_dev:16,test_band_cent:14,test_bandfeatur:14,test_bandstructur:[8,13],test_bar:18,test_bas:[8,13],test_bessel:16,test_bob:14,test_boltztrap_mp:12,test_bondfract:14,test_bop:14,test_branchpointenergi:14,test_brgoch_superhard_train:12,test_cach:[8,14,19],test_castelli_perovskit:12,test_cation_properti:14,test_cgcnn:[8,13,15],test_cgcnn_featur:14,test_chemenv_site_fingerprint:14,test_chemicalsro:14,test_cifdatawrapp:16,test_citrine_thermal_conduct:12,test_cleaned_project:10,test_cn:14,test_cohesive_energi:14,test_composit:[8,13],test_composition_featur:14,test_composition_to_oxidcomposit:[14,21],test_composition_to_structurefrommp:14,test_convenience_load:[8,11],test_convers:[8,13,19],test_conversion_multiindex:14,test_conversion_multiindex_dynam:14,test_conversion_overwrit:14,test_cosin:16,test_coulomb_matrix:14,test_crystal_graph_convnet_wrapp:16,test_crystal_nn_fingerprint:14,test_crystal_site_fingerprint:14,test_data:[8,19],test_datafram:14,test_dataset:[2,8,11],test_dataset_retriev:[8,11],test_density_featur:14,test_dict_to_object:[14,21],test_dielectric_const:[2,12],test_dimension:14,test_do:[8,13],test_dopingfermi:14,test_dosasymmetri:14,test_dosfeatur:14,test_double_perovskites_gap:12,test_double_perovskites_gap_lumo:12,test_elastic_tensor_2015:12,test_elec_affin:14,test_elem:14,test_elem_deml:14,test_elem_matmin:14,test_elem_matscholar_el:14,test_elem_megnet_el:14,test_en_diff:14,test_ewald:14,test_ewald_sit:14,test_expt_formation_enthalpi:12,test_expt_gap:12,test_featur:14,test_featurize_label:14,test_featurize_mani:14,test_fere_corr:14,test_fetch_external_dataset:12,test_fitt:14,test_flatten_dict:[8,19],test_flatten_nested_dict:21,test_flla:12,test_fract:14,test_func:[2,12],test_funct:[8,13],test_gaussian:16,test_gaussiansymmfunc:14,test_geom_std_dev:16,test_get_available_dataset:12,test_get_cgcnn_data:16,test_get_data:[10,21],test_get_data_hom:12,test_get_datafram:10,test_get_dataframe_by_queri:10,test_get_dataset_attribut:12,test_get_dataset_cit:12,test_get_dataset_column:12,test_get_dataset_column_descript:12,test_get_dataset_descript:12,test_get_dataset_num_entri:12,test_get_dataset_refer:12,test_get_file_sha256_hash:12,test_get_oxid:21,test_get_properti:21,test_glass_binari:12,test_glass_binary_v2:12,test_glass_ternary_hipt:12,test_glass_ternary_landolt:12,test_global_symmetri:14,test_globalinstabilityindex:14,test_grdf:[8,13,14,15],test_heatmap_bas:18,test_heatmap_df:18,test_helper_funct:14,test_heusler_magnet:12,test_histogram:[16,18],test_holder_mean:16,test_hybrid:14,test_ignore_error:14,test_indic:14,test_inplac:14,test_io:[8,19],test_ion:14,test_jarvis_dft_2d:12,test_jarvis_dft_3d:12,test_jarvis_ml_dft_train:12,test_jarviscfid:14,test_json_to_object:[14,21],test_kurtosi:16,test_load_class:16,test_load_dataframe_from_json:21,test_load_dataset:12,test_load_dataset_dict:12,test_local_prop_diff:14,test_m2ax:12,test_make_datafram:10,test_matrix:14,test_maximum:16,test_mean:16,test_miedema_al:14,test_miedema_ss:14,test_min_relative_dist:14,test_minimum:16,test_mod:16,test_mp_al:12,test_mp_nostruct:12,test_multi_featur:14,test_multifeature_no_zero_index:14,test_multifeatures_multiarg:14,test_multiindex_in_multifeatur:14,test_multiindex_inplac:14,test_multiindex_return:14,test_multipl:14,test_multiple_items_in_list:10,test_multiprocessing_df:14,test_multitype_multifeat:14,test_off_center_cscl:14,test_op_site_fingerprint:14,test_orbital_field_matrix:14,test_ordering_param:14,test_oxidation_st:14,test_packing_effici:14,test_parallel_coordin:18,test_phonon_dielectric_mp:12,test_piezoelectric_tensor:12,test_plot:[8,17],test_prdf:14,test_precheck:14,test_quantil:16,test_rang:16,test_rdf_and_peak:14,test_read_dataframe_from_fil:12,test_redf:14,test_remove_int:10,test_retrieve_aflow:[8,9],test_retrieve_citrin:[8,9],test_retrieve_mdf:[8,9],test_retrieve_mongodb:[8,9],test_retrieve_mp:[8,9],test_retrieve_mpd:[8,9],test_scatter_matrix:18,test_simple_cub:14,test_sin:16,test_sine_coulomb_matrix:14,test_sit:[8,13],test_site_elem_prop:14,test_sitedo:14,test_sitestatsfingerprint:14,test_siz:13,test_skew:16,test_soap:14,test_stacked_featur:14,test_stat:[8,13,15],test_std_dev:16,test_steel_strength:12,test_stoich:14,test_store_dataframe_as_json:21,test_str_to_composit:[14,21],test_structur:[8,13],test_structure_to_composit:[14,21],test_structure_to_oxidstructur:[14,21],test_tm_fract:14,test_to_istructur:[14,21],test_triangl:18,test_util:[8,11],test_val:14,test_validate_dataset:12,test_violin:18,test_voronoifingerprint:14,test_ward_prb_2017_efftcn:14,test_ward_prb_2017_lpd:14,test_ward_prb_2017_strhet:14,test_wolverton_oxid:12,test_xi:18,test_xrd_powderpattern:14,test_yang:14,testbaseclass:14,testcach:21,testcas:[2,10,12,14,16,21],testcgcnnwrapp:16,testconvers:[14,21],testdemldata:21,testfunctionfeatur:14,testiucrbondvalencedata:21,testmagpiedata:21,testmatscholardata:21,testmegnetdata:21,testmixingenthalpi:21,testpropertystat:16,testpymatgendata:21,tetragon:[3,13],tetrahedr:13,tetrahedron:13,text:[0,4,17],textendash:3,textperiodcent:3,textsiz:4,than:[2,3,9,13,14,17,19],thei:[2,3,6,9,13,17,18],them:[0,3,6,9,13,15],themselv:13,theoret:3,theori:[3,5,13,19],therefor:3,thermal:[3,11],thermochemistri:[5,13],thermodynam:[3,13],thermoelectr:3,thi:[0,2,3,4,5,6,9,13,14,15,17,18,19],thing:6,third:17,thoma:3,thompson:[0,1],thoroughli:2,those:[9,13,15,19],though:17,thousand:[3,13,14],thr:13,thread:13,three:[3,13],threshold:13,through:[1,3,6,13,19],throughput:3,throughput_dens:3,throughput_dft_calculations_of_formation_energy_stability_and_oxygen_vacancy_formation_energy_of_abo3_perovskit:3,thrown:13,thu:[3,13],thumb:13,thygesen:3,tian:1,tick:17,ticket:7,ticksiz:[4,17],tild:1,time:[3,4,5,6,9,13,17],tip:0,titl:[3,9,17],tmetalfract:[5,13],to_dict:19,to_json:13,todai:3,todo:[13,19],toher:3,token:13,toler:13,tolist:17,too:13,tool:[0,2,4,9,13],toolkit:6,top:[13,17],topolog:13,torch:[13,15],total:[3,13,19],touch:13,tour:6,trace:17,traceback:13,track:6,train:[2,3,4,5,6,11,13,14,19],train_siz:13,training_data:13,tran:19,transfer:[9,19],transform:[6,9,13,19],transformermixin:[0,13,19],transit:[3,5,13],translat:13,transpar:3,transport:3,travi:3,treat:13,trial:13,triangl:[0,17],triclin:13,trig:13,trigon:13,trim:0,triplet:13,trivial:13,troubl:7,truncat:13,truth:[13,14],try_get_prop_by_material_id:9,tsai:3,tsv:0,tueck:9,tunabl:13,tune:17,tupl:[2,9,11,13,14,17,19],turn:[0,2,6,17,19],tutori:6,twice:13,two:[0,2,3,13,15,17],two_theta:13,two_theta_rang:13,txie:13,txt:2,type:[2,3,6,7,13,14,15,17,19],typic:2,typo:0,uberuaga:3,ubiquit:3,ultim:[3,13],ultraincompress:3,umut:3,unari:13,under:[6,13],underli:[2,9],underlin:13,underscor:[0,13],understand:[3,6,13,17],underwai:3,unifi:[6,13],uniform:13,union:19,uniqu:[2,9,13,17],unique_composit:11,unit:[0,2,3,9,13],unitless:3,unittest:[2,10,12,14,16,21],univers:[2,3,19],universal_dataset_check:[2,12],unless:13,unlik:[13,14],unmatch:13,unoccupi:[3,13],unreli:13,unreport:3,unstabl:4,unsupport:0,unsur:9,unsymmetr:3,unus:[0,13,19],unwant:19,unwind:9,unwind_arrai:[9,19],updat:[0,13,14,17],upgrad:[0,7],upon:17,upper:[3,9],upto:13,url:[2,3],usabl:[0,2,6],use:[0,2,3,4,6,9,13,14,15,17,18,19],use_adf:13,use_cel:13,use_chem:13,use_chg:13,use_colorscal:17,use_common_oxi_st:19,use_ddf:13,use_nn:13,use_rdf:13,use_symm_weight:13,use_weight:13,used:[0,2,3,4,6,9,13,15,17,19],useful:[6,13,17],user:[2,6,7,9,13,19],usernam:17,uses:[2,13,17,19],using:[0,2,3,4,5,7,9,13,15,17,19],usnistgov:13,util:[0,2,6,8,13,14,18,22],utilstest:12,v_i:13,v_max:3,vacanc:3,vacuum:3,val:13,val_siz:13,valenc:[0,3,5,13,19],valence_attribut:13,valence_electron:13,valenceionicradiusevalu:13,valenceorbit:[5,13],valid:[3,4,9,13,17,19],valid_element_list:19,valu:[0,3,4,6,9,11,13,15,17,18,19],van:3,vari:13,variabl:[3,4,9,11,13,15,17],varianc:[5,13],variant:[5,13],variat:13,varieti:[3,6],variou:[0,3,6,9,13],vasp:3,vast:3,vbm:[0,3,13],vbm_:13,vbm_p:13,vbm_score:13,vbm_score_i:13,vbm_score_tot:13,vbm_sp:13,vector:[3,5,13,15,19],veri:13,verifi:11,verlag:3,version:[0,2,7,11,13],vertic:17,via:[3,5,6,9,13,14],vibrat:3,view:4,violin:17,viridi:17,visual:[6,17],voight:3,volt:3,volum:[2,3,4,5,13,15,17],von:3,voronoi:[0,5,13],voronoifingerprint:[0,5,13],voronoinn:13,vpa:[3,4,13],vrh:3,w_n:13,waal:3,wagner:[0,1],wai:[2,3,6,7,9,13,15,19],walk:19,wang:[0,1,3,6],want:[4,6,13,18],ward2016:3,ward:[0,1,3,6,13,14,19],wardlt:13,warm:[13,17],warm_start:13,warm_start_fil:13,warm_start_latest:13,warn:[4,13,14],waroqui:[0,1],warrant:19,warren:13,warschkow:3,water:3,wavelength:13,web:9,websit:3,wei:3,weigh:13,weight:[3,13,15],weight_decai:13,well:[2,3,6,13],were:[3,19],what:[2,9,11,13,17],when:[2,3,11,13,14,15,17,19],where:[2,3,6,9,11,13,15],wherea:13,wheter:15,whether:[2,3,9,11,13,14,15,17,19],which:[2,3,6,9,13,14,15,17,19],white:17,who:[3,13],whose:13,wide:6,wider:3,width:[2,3,4,13,15,17],wigner:13,wilei:3,william:[0,1,3],willighagen:13,window:[5,7,13,15],winston:[1,3],within:[2,3,6,11,13,19],without:[3,13,19],wolverton:[3,11,19],wolverton_oxid:2,word:[9,19],work:[0,2,3,6,9,13,14,15,17],worker:13,workflow:6,worth:13,worthwhil:13,would:[2,6,13,15],wrap:[6,13,15],wrapper:[13,15],write:[2,13,19],written:[2,13],wrote:13,wrt:3,www:[3,13,19],x_col:4,x_label:17,x_nq:17,x_prop:17,x_scale:17,x_t:13,x_titl:[4,6,17],xavier:3,xbm_character_i:13,xbm_hybrid:13,xbm_location_i:13,xbm_score_i:13,xbm_specie_i:13,xfeatur:13,xie:[0,1],xrd:13,xrdcalcul:13,xrdpowderpattern:[0,5,13],xtal:[5,13],xy_lin:4,xy_pair:17,xy_param:4,xy_plot:[4,17],y_col:4,y_label:17,y_nq:17,y_pred:4,y_scale:17,y_titl:[4,6,17],y_true:4,yaml:0,yang:[0,5,13],yangsolidsolut:[5,13],year:3,yet:3,yield:[3,13],ylgnbu:17,ylorrd:17,you:[2,3,4,5,6,7,9,13,15,18],your:[4,6,7,9,13,17],your_dataset_file_nam:2,your_preprocessor:2,yourself:13,z_i:13,z_j:13,zero:[3,13],zero_op:13,zeshan:3,zeta:13,zetas_g4:13,zhang:[5,13],zhuo:3,zimmermann:[0,1,6],zone:13,zwaag:3},titles:["MatMiner Changelog","MatMiner Contributors","Guide to adding datasets to matminer","Datasets Available in Matminer","Predicting bulk moduli with matminer","Table of Featurizers","matminer (Materials Data Mining)","Installing matminer","matminer package","matminer.data_retrieval package","matminer.data_retrieval.tests package","matminer.datasets package","matminer.datasets.tests package","matminer.featurizers package","matminer.featurizers.tests package","matminer.featurizers.utils package","matminer.featurizers.utils.tests package","matminer.figrecipes package","matminer.figrecipes.tests package","matminer.utils package","matminer.utils.data_files package","matminer.utils.tests package","matminer"],titleterms:{"class":5,"function":[5,13],"import":4,"long":2,Use:4,access:6,add:4,adding:2,analysi:6,arrai:6,automat:4,avail:3,band:6,bandstructur:[5,13],base:[5,12,13],benchmark:6,biggest:6,boltztrap_mp:3,brgoch_superhard_train:3,bulk:4,cach:19,calcul:[4,5],castelli_perovskit:3,cgcnn:15,changelog:[0,6],chicago:1,cite:6,citrin:6,citrine_thermal_conduct:3,code:[2,6],composit:[5,6,13],content:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],contribut:6,contributor:1,convenience_load:11,convers:[5,13,19],crystal:5,data:[4,6,19],data_fil:20,data_retriev:[9,10],databas:6,datafram:[4,6],dataset:[2,3,6,11,12],dataset_retriev:11,decor:6,deml_elementdata:20,densiti:5,deprec:13,deriv:5,descriptor:[4,6],determin:4,develop:7,dielectric_const:3,document:6,dos:[5,13],double_perovskites_gap:3,double_perovskites_gap_lumo:3,either:6,elastic_tensor_2015:3,electron:5,ever:6,exampl:6,expand:5,exploratori:6,expt_formation_enthalpi:3,expt_gap:3,featur:[4,5,6,13,14,15,16],figrecip:[4,6,17,18],file:2,fit:4,flatten_dict:19,flla:3,follow:4,forest:4,fork:2,format:6,from:[4,5,6],gener:5,get:4,github:2,glass_binari:3,glass_binary_v2:3,glass_ternary_hipt:3,glass_ternary_landolt:3,grdf:15,group:1,guid:2,hack:1,heusler_magnet:3,host:2,individu:5,instal:[6,7],interpret:6,jarvis_dft_2d:3,jarvis_dft_3d:3,jarvis_ml_dft_train:3,kernel:19,lbnl:1,leav:6,linear:4,load:2,m2ax:3,made:6,make:2,materi:[1,4,5,6],matmin:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22],meta:5,metadata:2,mine:4,mode:7,model:4,modul:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],moduli:4,most:4,mp_all:3,mp_nostruct:3,obtain:4,other:[1,5],our:4,overview:6,packag:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],panda:[4,6],parent:5,persson:1,phonon_dielectric_mp:3,piezoelectric_tensor:3,pip:7,pipelin:19,plot:[4,6,17],plotli:6,preambl:4,predict:4,prepar:2,preprocess:2,project:[4,6],pull:2,python:6,random:4,readi:6,regress:4,repositori:2,request:2,result:4,retriev:6,retrieve_aflow:9,retrieve_bas:9,retrieve_citrin:9,retrieve_mdf:9,retrieve_mongodb:9,retrieve_mp:9,retrieve_mpd:9,rmse:4,script:2,set:5,similar:4,site:[5,13],stat:15,state:5,steel_strength:3,step:4,structur:[5,6,13],submodul:[9,10,11,12,13,14,15,16,17,18,19,20,21],subpackag:[8,9,11,13,15,17,19],support:6,tabl:5,term:2,test:[2,6,10,12,14,16,18,21],test_bandstructur:14,test_bas:14,test_cach:21,test_cgcnn:16,test_composit:14,test_convenience_load:12,test_convers:[14,21],test_data:21,test_dataset:12,test_dataset_retriev:12,test_do:14,test_flatten_dict:21,test_funct:14,test_grdf:16,test_io:21,test_plot:18,test_retrieve_aflow:10,test_retrieve_citrin:10,test_retrieve_mdf:10,test_retrieve_mongodb:10,test_retrieve_mp:10,test_retrieve_mpd:10,test_sit:14,test_stat:16,test_structur:14,test_util:12,tip:7,tool:6,univers:1,updat:[2,7],upload:2,using:6,util:[5,11,15,16,19,20,21],via:7,what:4,without:6,wolverton_oxid:3,your:2}}) \ No newline at end of file +Search.setIndex({docnames:["changelog","contributors","dataset_addition_guide","dataset_summary","example_bulkmod","featurizer_summary","index","installation","matminer","matminer.data_retrieval","matminer.data_retrieval.tests","matminer.datasets","matminer.datasets.tests","matminer.featurizers","matminer.featurizers.tests","matminer.featurizers.utils","matminer.featurizers.utils.tests","matminer.figrecipes","matminer.figrecipes.tests","matminer.utils","matminer.utils.data_files","matminer.utils.tests","modules"],envversion:{"sphinx.domains.c":1,"sphinx.domains.changeset":1,"sphinx.domains.cpp":1,"sphinx.domains.javascript":1,"sphinx.domains.math":2,"sphinx.domains.python":1,"sphinx.domains.rst":1,"sphinx.domains.std":1,"sphinx.ext.intersphinx":1,"sphinx.ext.todo":1,sphinx:55},filenames:["changelog.rst","contributors.rst","dataset_addition_guide.rst","dataset_summary.rst","example_bulkmod.rst","featurizer_summary.rst","index.rst","installation.rst","matminer.rst","matminer.data_retrieval.rst","matminer.data_retrieval.tests.rst","matminer.datasets.rst","matminer.datasets.tests.rst","matminer.featurizers.rst","matminer.featurizers.tests.rst","matminer.featurizers.utils.rst","matminer.featurizers.utils.tests.rst","matminer.figrecipes.rst","matminer.figrecipes.tests.rst","matminer.utils.rst","matminer.utils.data_files.rst","matminer.utils.tests.rst","modules.rst"],objects:{"":{matminer:[8,0,0,"-"]},"matminer.data_retrieval":{retrieve_Citrine:[9,0,0,"-"],retrieve_MDF:[9,0,0,"-"],retrieve_MP:[9,0,0,"-"],retrieve_MPDS:[9,0,0,"-"],retrieve_MongoDB:[9,0,0,"-"],retrieve_base:[9,0,0,"-"],tests:[10,0,0,"-"]},"matminer.data_retrieval.retrieve_Citrine":{CitrineDataRetrieval:[9,1,1,""],get_value:[9,3,1,""],parse_scalars:[9,3,1,""]},"matminer.data_retrieval.retrieve_Citrine.CitrineDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_MDF":{MDFDataRetrieval:[9,1,1,""],make_dataframe:[9,3,1,""]},"matminer.data_retrieval.retrieve_MDF.MDFDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_MP":{MPDataRetrieval:[9,1,1,""]},"matminer.data_retrieval.retrieve_MP.MPDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""],try_get_prop_by_material_id:[9,2,1,""]},"matminer.data_retrieval.retrieve_MPDS":{APIError:[9,4,1,""],MPDSDataRetrieval:[9,1,1,""]},"matminer.data_retrieval.retrieve_MPDS.APIError":{__init__:[9,2,1,""]},"matminer.data_retrieval.retrieve_MPDS.MPDSDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],chillouttime:[9,5,1,""],compile_crystal:[9,6,1,""],default_properties:[9,5,1,""],endpoint:[9,5,1,""],get_data:[9,2,1,""],get_dataframe:[9,2,1,""],maxnpages:[9,5,1,""],pagesize:[9,5,1,""]},"matminer.data_retrieval.retrieve_MongoDB":{MongoDataRetrieval:[9,1,1,""],clean_projection:[9,3,1,""],is_int:[9,3,1,""],remove_ints:[9,3,1,""]},"matminer.data_retrieval.retrieve_MongoDB.MongoDataRetrieval":{__init__:[9,2,1,""],api_link:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.retrieve_base":{BaseDataRetrieval:[9,1,1,""]},"matminer.data_retrieval.retrieve_base.BaseDataRetrieval":{api_link:[9,2,1,""],get_dataframe:[9,2,1,""]},"matminer.data_retrieval.tests":{test_retrieve_Citrine:[10,0,0,"-"],test_retrieve_MDF:[10,0,0,"-"],test_retrieve_MP:[10,0,0,"-"],test_retrieve_MPDS:[10,0,0,"-"],test_retrieve_MongoDB:[10,0,0,"-"]},"matminer.data_retrieval.tests.test_retrieve_Citrine":{CitrineDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_Citrine.CitrineDataRetrievalTest":{setUp:[10,2,1,""],test_get_data:[10,2,1,""],test_multiple_items_in_list:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MDF":{MDFDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MDF.MDFDataRetrievalTest":{setUpClass:[10,7,1,""],test_get_dataframe:[10,2,1,""],test_get_dataframe_by_query:[10,2,1,""],test_make_dataframe:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MP":{MPDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MP.MPDataRetrievalTest":{setUp:[10,2,1,""],test_get_data:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MPDS":{MPDSDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MPDS.MPDSDataRetrievalTest":{setUp:[10,2,1,""],test_valid_answer:[10,2,1,""]},"matminer.data_retrieval.tests.test_retrieve_MongoDB":{MongoDataRetrievalTest:[10,1,1,""]},"matminer.data_retrieval.tests.test_retrieve_MongoDB.MongoDataRetrievalTest":{test_cleaned_projection:[10,2,1,""],test_remove_ints:[10,2,1,""]},"matminer.datasets":{convenience_loaders:[11,0,0,"-"],dataset_retrieval:[11,0,0,"-"],tests:[12,0,0,"-"],utils:[11,0,0,"-"]},"matminer.datasets.convenience_loaders":{load_boltztrap_mp:[11,3,1,""],load_brgoch_superhard_training:[11,3,1,""],load_castelli_perovskites:[11,3,1,""],load_citrine_thermal_conductivity:[11,3,1,""],load_dielectric_constant:[11,3,1,""],load_double_perovskites_gap:[11,3,1,""],load_double_perovskites_gap_lumo:[11,3,1,""],load_elastic_tensor:[11,3,1,""],load_expt_formation_enthalpy:[11,3,1,""],load_expt_gap:[11,3,1,""],load_flla:[11,3,1,""],load_glass_binary:[11,3,1,""],load_glass_ternary_hipt:[11,3,1,""],load_glass_ternary_landolt:[11,3,1,""],load_heusler_magnetic:[11,3,1,""],load_jarvis_dft_2d:[11,3,1,""],load_jarvis_dft_3d:[11,3,1,""],load_jarvis_ml_dft_training:[11,3,1,""],load_m2ax:[11,3,1,""],load_mp:[11,3,1,""],load_phonon_dielectric_mp:[11,3,1,""],load_piezoelectric_tensor:[11,3,1,""],load_steel_strength:[11,3,1,""],load_wolverton_oxides:[11,3,1,""]},"matminer.datasets.dataset_retrieval":{get_available_datasets:[11,3,1,""],get_dataset_attribute:[11,3,1,""],get_dataset_citations:[11,3,1,""],get_dataset_column_description:[11,3,1,""],get_dataset_columns:[11,3,1,""],get_dataset_description:[11,3,1,""],get_dataset_num_entries:[11,3,1,""],get_dataset_reference:[11,3,1,""],load_dataset:[11,3,1,""]},"matminer.datasets.tests":{base:[12,0,0,"-"],test_convenience_loaders:[12,0,0,"-"],test_dataset_retrieval:[12,0,0,"-"],test_datasets:[12,0,0,"-"],test_utils:[12,0,0,"-"]},"matminer.datasets.tests.base":{DataSetTest:[12,1,1,""]},"matminer.datasets.tests.base.DataSetTest":{setUp:[12,2,1,""]},"matminer.datasets.tests.test_dataset_retrieval":{DataRetrievalTest:[12,1,1,""]},"matminer.datasets.tests.test_dataset_retrieval.DataRetrievalTest":{test_get_available_datasets:[12,2,1,""],test_get_dataset_attribute:[12,2,1,""],test_get_dataset_citations:[12,2,1,""],test_get_dataset_column_descriptions:[12,2,1,""],test_get_dataset_columns:[12,2,1,""],test_get_dataset_description:[12,2,1,""],test_get_dataset_num_entries:[12,2,1,""],test_get_dataset_reference:[12,2,1,""],test_load_dataset:[12,2,1,""]},"matminer.datasets.tests.test_datasets":{DataSetsTest:[12,1,1,""]},"matminer.datasets.tests.test_datasets.DataSetsTest":{test_boltztrap_mp:[12,2,1,""],test_brgoch_superhard_training:[12,2,1,""],test_castelli_perovskites:[12,2,1,""],test_citrine_thermal_conductivity:[12,2,1,""],test_dielectric_constant:[12,2,1,""],test_double_perovskites_gap:[12,2,1,""],test_double_perovskites_gap_lumo:[12,2,1,""],test_elastic_tensor_2015:[12,2,1,""],test_expt_formation_enthalpy:[12,2,1,""],test_expt_gap:[12,2,1,""],test_flla:[12,2,1,""],test_glass_binary:[12,2,1,""],test_glass_binary_v2:[12,2,1,""],test_glass_ternary_hipt:[12,2,1,""],test_glass_ternary_landolt:[12,2,1,""],test_heusler_magnetic:[12,2,1,""],test_jarvis_dft_2d:[12,2,1,""],test_jarvis_dft_3d:[12,2,1,""],test_jarvis_ml_dft_training:[12,2,1,""],test_m2ax:[12,2,1,""],test_mp_all:[12,2,1,""],test_mp_nostruct:[12,2,1,""],test_phonon_dielectric_mp:[12,2,1,""],test_piezoelectric_tensor:[12,2,1,""],test_steel_strength:[12,2,1,""],test_wolverton_oxides:[12,2,1,""],universal_dataset_check:[12,2,1,""]},"matminer.datasets.tests.test_utils":{UtilsTest:[12,1,1,""]},"matminer.datasets.tests.test_utils.UtilsTest":{test_fetch_external_dataset:[12,2,1,""],test_get_data_home:[12,2,1,""],test_get_file_sha256_hash:[12,2,1,""],test_load_dataset_dict:[12,2,1,""],test_read_dataframe_from_file:[12,2,1,""],test_validate_dataset:[12,2,1,""]},"matminer.featurizers":{"function":[13,0,0,"-"],bandstructure:[13,0,0,"-"],base:[13,0,0,"-"],composition:[13,0,0,"-"],conversions:[13,0,0,"-"],deprecated:[13,0,0,"-"],dos:[13,0,0,"-"],site:[13,0,0,"-"],structure:[13,0,0,"-"],tests:[14,0,0,"-"],utils:[15,0,0,"-"]},"matminer.featurizers.bandstructure":{BandFeaturizer:[13,1,1,""],BranchPointEnergy:[13,1,1,""]},"matminer.featurizers.bandstructure.BandFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_bindex_bspin:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.bandstructure.BranchPointEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.base":{BaseFeaturizer:[13,1,1,""],MultipleFeaturizer:[13,1,1,""],StackedFeaturizer:[13,1,1,""]},"matminer.featurizers.base.BaseFeaturizer":{chunksize:[13,5,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_dataframe:[13,2,1,""],featurize_many:[13,2,1,""],featurize_wrapper:[13,2,1,""],fit:[13,2,1,""],fit_featurize_dataframe:[13,2,1,""],implementors:[13,2,1,""],n_jobs:[13,5,1,""],precheck:[13,2,1,""],precheck_dataframe:[13,2,1,""],set_chunksize:[13,2,1,""],set_n_jobs:[13,2,1,""],transform:[13,2,1,""]},"matminer.featurizers.base.MultipleFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_many:[13,2,1,""],featurize_wrapper:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""],set_n_jobs:[13,2,1,""]},"matminer.featurizers.base.StackedFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition":{AtomicOrbitals:[13,1,1,""],AtomicPackingEfficiency:[13,1,1,""],BandCenter:[13,1,1,""],CationProperty:[13,1,1,""],CohesiveEnergy:[13,1,1,""],ElectronAffinity:[13,1,1,""],ElectronegativityDiff:[13,1,1,""],ElementFraction:[13,1,1,""],ElementProperty:[13,1,1,""],IonProperty:[13,1,1,""],Miedema:[13,1,1,""],OxidationStates:[13,1,1,""],Stoichiometry:[13,1,1,""],TMetalFraction:[13,1,1,""],ValenceOrbital:[13,1,1,""],YangSolidSolution:[13,1,1,""],has_oxidation_states:[13,3,1,""],is_ionic:[13,3,1,""]},"matminer.featurizers.composition.AtomicOrbitals":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.AtomicPackingEfficiency":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_nearest_cluster_distance:[13,2,1,""],compute_simultaneous_packing_efficiency:[13,2,1,""],create_cluster_lookup_tool:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],find_ideal_cluster_size:[13,2,1,""],get_ideal_radius_ratio:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.BandCenter":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.CationProperty":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,7,1,""]},"matminer.featurizers.composition.CohesiveEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElectronAffinity":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElectronegativityDiff":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElementFraction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ElementProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,7,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.IonProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.Miedema":{__init__:[13,2,1,""],citations:[13,2,1,""],deltaH_chem:[13,2,1,""],deltaH_elast:[13,2,1,""],deltaH_struct:[13,2,1,""],deltaH_topo:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.composition.OxidationStates":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,7,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.Stoichiometry":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.TMetalFraction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.ValenceOrbital":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.composition.YangSolidSolution":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_delta:[13,2,1,""],compute_omega:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.conversions":{CompositionToOxidComposition:[13,1,1,""],CompositionToStructureFromMP:[13,1,1,""],ConversionFeaturizer:[13,1,1,""],DictToObject:[13,1,1,""],JsonToObject:[13,1,1,""],StrToComposition:[13,1,1,""],StructureToComposition:[13,1,1,""],StructureToIStructure:[13,1,1,""],StructureToOxidStructure:[13,1,1,""]},"matminer.featurizers.conversions.CompositionToOxidComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.CompositionToStructureFromMP":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.ConversionFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],featurize_dataframe:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.DictToObject":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.JsonToObject":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StrToComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToIStructure":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.conversions.StructureToOxidStructure":{__init__:[13,2,1,""],citations:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.deprecated":{CrystalSiteFingerprint:[13,1,1,""]},"matminer.featurizers.deprecated.CrystalSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos":{DOSFeaturizer:[13,1,1,""],DopingFermi:[13,1,1,""],DosAsymmetry:[13,1,1,""],Hybridization:[13,1,1,""],SiteDOS:[13,1,1,""],get_cbm_vbm_scores:[13,3,1,""],get_site_dos_scores:[13,3,1,""]},"matminer.featurizers.dos.DOSFeaturizer":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.DopingFermi":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.DosAsymmetry":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.Hybridization":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.dos.SiteDOS":{__init__:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""]},"matminer.featurizers.function":{FunctionFeaturizer:[13,1,1,""],generate_expressions_combinations:[13,3,1,""]},"matminer.featurizers.function.FunctionFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],exp_dict:[13,5,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],generate_string_expressions:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site":{AGNIFingerprints:[13,1,1,""],AngularFourierSeries:[13,1,1,""],AverageBondAngle:[13,1,1,""],AverageBondLength:[13,1,1,""],BondOrientationalParameter:[13,1,1,""],ChemEnvSiteFingerprint:[13,1,1,""],ChemicalSRO:[13,1,1,""],CoordinationNumber:[13,1,1,""],CrystalNNFingerprint:[13,1,1,""],EwaldSiteEnergy:[13,1,1,""],GaussianSymmFunc:[13,1,1,""],GeneralizedRadialDistributionFunction:[13,1,1,""],LocalPropertyDifference:[13,1,1,""],OPSiteFingerprint:[13,1,1,""],SiteElementalProperty:[13,1,1,""],VoronoiFingerprint:[13,1,1,""],get_wigner_coeffs:[13,5,1,""]},"matminer.featurizers.site.AGNIFingerprints":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AngularFourierSeries":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AverageBondAngle":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.AverageBondLength":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.BondOrientationalParameter":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.ChemEnvSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.ChemicalSRO":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.CoordinationNumber":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.CrystalNNFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.EwaldSiteEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.GaussianSymmFunc":{__init__:[13,2,1,""],citations:[13,2,1,""],cosine_cutoff:[13,6,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],g2:[13,6,1,""],g4:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.GeneralizedRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.LocalPropertyDifference":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.OPSiteFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.SiteElementalProperty":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.site.VoronoiFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure":{BagofBonds:[13,1,1,""],BondFractions:[13,1,1,""],CGCNNFeaturizer:[13,1,1,""],ChemicalOrdering:[13,1,1,""],CoulombMatrix:[13,1,1,""],DensityFeatures:[13,1,1,""],Dimensionality:[13,1,1,""],ElectronicRadialDistributionFunction:[13,1,1,""],EwaldEnergy:[13,1,1,""],GlobalInstabilityIndex:[13,1,1,""],GlobalSymmetryFeatures:[13,1,1,""],JarvisCFID:[13,1,1,""],MaximumPackingEfficiency:[13,1,1,""],MinimumRelativeDistances:[13,1,1,""],OrbitalFieldMatrix:[13,1,1,""],PartialRadialDistributionFunction:[13,1,1,""],RadialDistributionFunction:[13,1,1,""],SOAP:[13,1,1,""],SineCoulombMatrix:[13,1,1,""],SiteStatsFingerprint:[13,1,1,""],StructuralHeterogeneity:[13,1,1,""],StructureComposition:[13,1,1,""],XRDPowderPattern:[13,1,1,""]},"matminer.featurizers.structure.BagofBonds":{__init__:[13,2,1,""],bag:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.BondFractions":{__init__:[13,2,1,""],citations:[13,2,1,""],enumerate_all_bonds:[13,2,1,""],enumerate_bonds:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.CGCNNFeaturizer":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""],latest_model:[13,5,1,""],model:[13,5,1,""]},"matminer.featurizers.structure.ChemicalOrdering":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.CoulombMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.DensityFeatures":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.structure.Dimensionality":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.ElectronicRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.EwaldEnergy":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.GlobalInstabilityIndex":{__init__:[13,2,1,""],calc_gii_iucr:[13,2,1,""],calc_gii_pymatgen:[13,2,1,""],citations:[13,2,1,""],compute_bv:[13,6,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_bv_params:[13,2,1,""],implementors:[13,2,1,""],precheck:[13,2,1,""]},"matminer.featurizers.structure.GlobalSymmetryFeatures":{__init__:[13,2,1,""],citations:[13,2,1,""],crystal_idx:[13,5,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.JarvisCFID":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_chem:[13,2,1,""],get_chg:[13,2,1,""],get_distributions:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.MaximumPackingEfficiency":{citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.MinimumRelativeDistances":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.OrbitalFieldMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],get_atom_ofms:[13,2,1,""],get_mean_ofm:[13,2,1,""],get_ohv:[13,2,1,""],get_single_ofm:[13,2,1,""],get_structure_ofm:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.PartialRadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],compute_prdf:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.RadialDistributionFunction":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SOAP":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SineCoulombMatrix":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.SiteStatsFingerprint":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],from_preset:[13,6,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.StructuralHeterogeneity":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.StructureComposition":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],fit:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.structure.XRDPowderPattern":{__init__:[13,2,1,""],citations:[13,2,1,""],feature_labels:[13,2,1,""],featurize:[13,2,1,""],implementors:[13,2,1,""]},"matminer.featurizers.tests":{test_bandstructure:[14,0,0,"-"],test_base:[14,0,0,"-"],test_composition:[14,0,0,"-"],test_conversions:[14,0,0,"-"],test_dos:[14,0,0,"-"],test_function:[14,0,0,"-"],test_site:[14,0,0,"-"],test_structure:[14,0,0,"-"]},"matminer.featurizers.tests.test_bandstructure":{BandstructureFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_bandstructure.BandstructureFeaturesTest":{setUp:[14,2,1,""],test_BandFeaturizer:[14,2,1,""],test_BranchPointEnergy:[14,2,1,""]},"matminer.featurizers.tests.test_base":{FittableFeaturizer:[14,1,1,""],MatrixFeaturizer:[14,1,1,""],MultiArgs2:[14,1,1,""],MultiTypeFeaturizer:[14,1,1,""],MultipleFeatureFeaturizer:[14,1,1,""],SingleFeaturizer:[14,1,1,""],SingleFeaturizerMultiArgs:[14,1,1,""],SingleFeaturizerMultiArgsWithPrecheck:[14,1,1,""],SingleFeaturizerWithPrecheck:[14,1,1,""],TestBaseClass:[14,1,1,""]},"matminer.featurizers.tests.test_base.FittableFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],fit:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.MatrixFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultiArgs2":{__init__:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultiTypeFeaturizer":{feature_labels:[14,2,1,""],featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.MultipleFeatureFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizer":{citations:[14,2,1,""],feature_labels:[14,2,1,""],featurize:[14,2,1,""],implementors:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgs":{featurize:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgsWithPrecheck":{precheck:[14,2,1,""]},"matminer.featurizers.tests.test_base.SingleFeaturizerWithPrecheck":{precheck:[14,2,1,""]},"matminer.featurizers.tests.test_base.TestBaseClass":{make_test_data:[14,6,1,""],setUp:[14,2,1,""],test_caching:[14,2,1,""],test_dataframe:[14,2,1,""],test_featurize_many:[14,2,1,""],test_fittable:[14,2,1,""],test_ignore_errors:[14,2,1,""],test_indices:[14,2,1,""],test_inplace:[14,2,1,""],test_matrix:[14,2,1,""],test_multifeature_no_zero_index:[14,2,1,""],test_multifeatures_multiargs:[14,2,1,""],test_multiindex_in_multifeaturizer:[14,2,1,""],test_multiindex_inplace:[14,2,1,""],test_multiindex_return:[14,2,1,""],test_multiple:[14,2,1,""],test_multiprocessing_df:[14,2,1,""],test_multitype_multifeat:[14,2,1,""],test_precheck:[14,2,1,""],test_stacked_featurizer:[14,2,1,""]},"matminer.featurizers.tests.test_composition":{CompositionFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_composition.CompositionFeaturesTest":{setUp:[14,2,1,""],test_ape:[14,2,1,""],test_atomic_orbitals:[14,2,1,""],test_band_center:[14,2,1,""],test_cation_properties:[14,2,1,""],test_cohesive_energy:[14,2,1,""],test_elec_affin:[14,2,1,""],test_elem:[14,2,1,""],test_elem_deml:[14,2,1,""],test_elem_matminer:[14,2,1,""],test_elem_matscholar_el:[14,2,1,""],test_elem_megnet_el:[14,2,1,""],test_en_diff:[14,2,1,""],test_fere_corr:[14,2,1,""],test_fraction:[14,2,1,""],test_ionic:[14,2,1,""],test_is_ionic:[14,2,1,""],test_miedema_all:[14,2,1,""],test_miedema_ss:[14,2,1,""],test_oxidation_states:[14,2,1,""],test_stoich:[14,2,1,""],test_tm_fraction:[14,2,1,""],test_valence:[14,2,1,""],test_yang:[14,2,1,""]},"matminer.featurizers.tests.test_conversions":{TestConversions:[14,1,1,""]},"matminer.featurizers.tests.test_conversions.TestConversions":{test_composition_to_oxidcomposition:[14,2,1,""],test_composition_to_structurefromMP:[14,2,1,""],test_conversion_multiindex:[14,2,1,""],test_conversion_multiindex_dynamic:[14,2,1,""],test_conversion_overwrite:[14,2,1,""],test_dict_to_object:[14,2,1,""],test_json_to_object:[14,2,1,""],test_str_to_composition:[14,2,1,""],test_structure_to_composition:[14,2,1,""],test_structure_to_oxidstructure:[14,2,1,""],test_to_istructure:[14,2,1,""]},"matminer.featurizers.tests.test_dos":{DOSFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_dos.DOSFeaturesTest":{setUp:[14,2,1,""],test_DOSFeaturizer:[14,2,1,""],test_DopingFermi:[14,2,1,""],test_DosAsymmetry:[14,2,1,""],test_Hybridization:[14,2,1,""],test_SiteDOS:[14,2,1,""]},"matminer.featurizers.tests.test_function":{TestFunctionFeaturizer:[14,1,1,""]},"matminer.featurizers.tests.test_function.TestFunctionFeaturizer":{setUp:[14,2,1,""],test_featurize:[14,2,1,""],test_featurize_labels:[14,2,1,""],test_helper_functions:[14,2,1,""],test_multi_featurizer:[14,2,1,""]},"matminer.featurizers.tests.test_site":{FingerprintTests:[14,1,1,""]},"matminer.featurizers.tests.test_site.FingerprintTests":{setUp:[14,2,1,""],tearDown:[14,2,1,""],test_AverageBondAngle:[14,2,1,""],test_AverageBondLength:[14,2,1,""],test_afs:[14,2,1,""],test_bop:[14,2,1,""],test_chemenv_site_fingerprint:[14,2,1,""],test_chemicalSRO:[14,2,1,""],test_cns:[14,2,1,""],test_crystal_nn_fingerprint:[14,2,1,""],test_crystal_site_fingerprint:[14,2,1,""],test_dataframe:[14,2,1,""],test_ewald_site:[14,2,1,""],test_gaussiansymmfunc:[14,2,1,""],test_grdf:[14,2,1,""],test_local_prop_diff:[14,2,1,""],test_off_center_cscl:[14,2,1,""],test_op_site_fingerprint:[14,2,1,""],test_simple_cubic:[14,2,1,""],test_site_elem_prop:[14,2,1,""],test_voronoifingerprint:[14,2,1,""]},"matminer.featurizers.tests.test_structure":{StructureFeaturesTest:[14,1,1,""]},"matminer.featurizers.tests.test_structure.StructureFeaturesTest":{setUp:[14,2,1,""],test_GlobalInstabilityIndex:[14,2,1,""],test_SOAP:[14,2,1,""],test_bob:[14,2,1,""],test_bondfractions:[14,2,1,""],test_cgcnn_featurizer:[14,2,1,""],test_composition_features:[14,2,1,""],test_coulomb_matrix:[14,2,1,""],test_density_features:[14,2,1,""],test_dimensionality:[14,2,1,""],test_ewald:[14,2,1,""],test_global_symmetry:[14,2,1,""],test_jarvisCFID:[14,2,1,""],test_min_relative_distances:[14,2,1,""],test_orbital_field_matrix:[14,2,1,""],test_ordering_param:[14,2,1,""],test_packing_efficiency:[14,2,1,""],test_prdf:[14,2,1,""],test_rdf_and_peaks:[14,2,1,""],test_redf:[14,2,1,""],test_sine_coulomb_matrix:[14,2,1,""],test_sitestatsfingerprint:[14,2,1,""],test_ward_prb_2017_efftcn:[14,2,1,""],test_ward_prb_2017_lpd:[14,2,1,""],test_ward_prb_2017_strhet:[14,2,1,""],test_xrd_powderPattern:[14,2,1,""]},"matminer.featurizers.utils":{cgcnn:[15,0,0,"-"],grdf:[15,0,0,"-"],stats:[15,0,0,"-"],tests:[16,0,0,"-"]},"matminer.featurizers.utils.cgcnn":{AtomCustomArrayInitializer:[15,1,1,""],CIFDataWrapper:[15,1,1,""],CrystalGraphConvNetWrapper:[15,1,1,""],appropriate_kwargs:[15,3,1,""]},"matminer.featurizers.utils.cgcnn.AtomCustomArrayInitializer":{__init__:[15,2,1,""]},"matminer.featurizers.utils.cgcnn.CIFDataWrapper":{__init__:[15,2,1,""]},"matminer.featurizers.utils.cgcnn.CrystalGraphConvNetWrapper":{__init__:[15,2,1,""],extract_feature:[15,2,1,""]},"matminer.featurizers.utils.grdf":{AbstractPairwise:[15,1,1,""],Bessel:[15,1,1,""],Cosine:[15,1,1,""],Gaussian:[15,1,1,""],Histogram:[15,1,1,""],Sine:[15,1,1,""],initialize_pairwise_function:[15,3,1,""]},"matminer.featurizers.utils.grdf.AbstractPairwise":{name:[15,2,1,""],volume:[15,5,1,""]},"matminer.featurizers.utils.grdf.Bessel":{__init__:[15,2,1,""]},"matminer.featurizers.utils.grdf.Cosine":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Gaussian":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Histogram":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.grdf.Sine":{__init__:[15,2,1,""],volume:[15,2,1,""]},"matminer.featurizers.utils.stats":{PropertyStats:[15,1,1,""]},"matminer.featurizers.utils.stats.PropertyStats":{avg_dev:[15,6,1,""],calc_stat:[15,6,1,""],eigenvalues:[15,6,1,""],flatten:[15,6,1,""],geom_std_dev:[15,6,1,""],holder_mean:[15,6,1,""],inverse_mean:[15,6,1,""],kurtosis:[15,6,1,""],maximum:[15,6,1,""],mean:[15,6,1,""],minimum:[15,6,1,""],mode:[15,6,1,""],quantile:[15,6,1,""],range:[15,6,1,""],skewness:[15,6,1,""],sorted:[15,6,1,""],std_dev:[15,6,1,""]},"matminer.featurizers.utils.tests":{test_cgcnn:[16,0,0,"-"],test_grdf:[16,0,0,"-"],test_stats:[16,0,0,"-"]},"matminer.featurizers.utils.tests.test_cgcnn":{TestCGCNNWrappers:[16,1,1,""]},"matminer.featurizers.utils.tests.test_cgcnn.TestCGCNNWrappers":{setUp:[16,2,1,""],test_appropriate_kwargs:[16,2,1,""],test_atom_custom_array_initializer:[16,2,1,""],test_cifdatawrapper:[16,2,1,""],test_crystal_graph_convnet_wrapper:[16,2,1,""],test_get_cgcnn_data:[16,2,1,""]},"matminer.featurizers.utils.tests.test_grdf":{GRDFTests:[16,1,1,""]},"matminer.featurizers.utils.tests.test_grdf.GRDFTests":{test_bessel:[16,2,1,""],test_cosine:[16,2,1,""],test_gaussian:[16,2,1,""],test_histogram:[16,2,1,""],test_load_class:[16,2,1,""],test_sin:[16,2,1,""]},"matminer.featurizers.utils.tests.test_stats":{TestPropertyStats:[16,1,1,""]},"matminer.featurizers.utils.tests.test_stats.TestPropertyStats":{setUp:[16,2,1,""],test_avg_dev:[16,2,1,""],test_geom_std_dev:[16,2,1,""],test_holder_mean:[16,2,1,""],test_kurtosis:[16,2,1,""],test_maximum:[16,2,1,""],test_mean:[16,2,1,""],test_minimum:[16,2,1,""],test_mode:[16,2,1,""],test_quantile:[16,2,1,""],test_range:[16,2,1,""],test_skewness:[16,2,1,""],test_std_dev:[16,2,1,""]},"matminer.figrecipes":{plot:[17,0,0,"-"],tests:[18,0,0,"-"]},"matminer.figrecipes.plot":{PlotlyFig:[17,1,1,""]},"matminer.figrecipes.plot.PlotlyFig":{__init__:[17,2,1,""],bar:[17,2,1,""],create_plot:[17,2,1,""],heatmap_basic:[17,2,1,""],heatmap_df:[17,2,1,""],histogram:[17,2,1,""],parallel_coordinates:[17,2,1,""],scatter_matrix:[17,2,1,""],set_arguments:[17,2,1,""],setup_labels:[17,2,1,""],triangle:[17,2,1,""],violin:[17,2,1,""],xy:[17,2,1,""]},"matminer.figrecipes.tests":{test_plots:[18,0,0,"-"]},"matminer.figrecipes.tests.test_plots":{PlotlyFigTest:[18,1,1,""],refresh_json:[18,3,1,""]},"matminer.figrecipes.tests.test_plots.PlotlyFigTest":{fopen:[18,2,1,""],setUp:[18,2,1,""],test_bar:[18,2,1,""],test_heatmap_basic:[18,2,1,""],test_heatmap_df:[18,2,1,""],test_histogram:[18,2,1,""],test_parallel_coordinates:[18,2,1,""],test_scatter_matrix:[18,2,1,""],test_triangle:[18,2,1,""],test_violin:[18,2,1,""],test_xy:[18,2,1,""]},"matminer.utils":{caching:[19,0,0,"-"],conversions:[19,0,0,"-"],data:[19,0,0,"-"],data_files:[20,0,0,"-"],flatten_dict:[19,0,0,"-"],io:[19,0,0,"-"],kernels:[19,0,0,"-"],pipeline:[19,0,0,"-"],tests:[21,0,0,"-"],utils:[19,0,0,"-"]},"matminer.utils.caching":{get_all_nearest_neighbors:[19,3,1,""],get_nearest_neighbors:[19,3,1,""]},"matminer.utils.data":{AbstractData:[19,1,1,""],CohesiveEnergyData:[19,1,1,""],DemlData:[19,1,1,""],IUCrBondValenceData:[19,1,1,""],MEGNetElementData:[19,1,1,""],MagpieData:[19,1,1,""],MatscholarElementData:[19,1,1,""],MixingEnthalpy:[19,1,1,""],OxidationStateDependentData:[19,1,1,""],OxidationStatesMixin:[19,1,1,""],PymatgenData:[19,1,1,""]},"matminer.utils.data.AbstractData":{get_elemental_properties:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.CohesiveEnergyData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.DemlData":{__init__:[19,2,1,""],get_charge_dependent_property:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data.IUCrBondValenceData":{__init__:[19,2,1,""],get_bv_params:[19,2,1,""]},"matminer.utils.data.MEGNetElementData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.MagpieData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data.MatscholarElementData":{__init__:[19,2,1,""],get_elemental_property:[19,2,1,""]},"matminer.utils.data.MixingEnthalpy":{__init__:[19,2,1,""],get_mixing_enthalpy:[19,2,1,""]},"matminer.utils.data.OxidationStateDependentData":{get_charge_dependent_property:[19,2,1,""],get_charge_dependent_property_from_specie:[19,2,1,""]},"matminer.utils.data.OxidationStatesMixin":{get_oxidation_states:[19,2,1,""]},"matminer.utils.data.PymatgenData":{__init__:[19,2,1,""],get_charge_dependent_property:[19,2,1,""],get_elemental_property:[19,2,1,""],get_oxidation_states:[19,2,1,""]},"matminer.utils.data_files":{deml_elementdata:[20,0,0,"-"]},"matminer.utils.flatten_dict":{flatten_dict:[19,3,1,""]},"matminer.utils.io":{load_dataframe_from_json:[19,3,1,""],store_dataframe_as_json:[19,3,1,""]},"matminer.utils.kernels":{gaussian_kernel:[19,5,1,""],laplacian_kernel:[19,5,1,""]},"matminer.utils.pipeline":{DropExcluded:[19,1,1,""],ItemSelector:[19,1,1,""]},"matminer.utils.pipeline.DropExcluded":{__init__:[19,2,1,""],fit:[19,2,1,""],transform:[19,2,1,""]},"matminer.utils.pipeline.ItemSelector":{__init__:[19,2,1,""],fit:[19,2,1,""],transform:[19,2,1,""]},"matminer.utils.tests":{test_caching:[21,0,0,"-"],test_conversions:[21,0,0,"-"],test_data:[21,0,0,"-"],test_flatten_dict:[21,0,0,"-"],test_io:[21,0,0,"-"]},"matminer.utils.tests.test_caching":{TestCaching:[21,1,1,""]},"matminer.utils.tests.test_caching.TestCaching":{test_cache:[21,2,1,""]},"matminer.utils.tests.test_conversions":{TestConversions:[21,1,1,""]},"matminer.utils.tests.test_conversions.TestConversions":{test_composition_to_oxidcomposition:[21,2,1,""],test_dict_to_object:[21,2,1,""],test_json_to_object:[21,2,1,""],test_str_to_composition:[21,2,1,""],test_structure_to_composition:[21,2,1,""],test_structure_to_oxidstructure:[21,2,1,""],test_to_istructure:[21,2,1,""]},"matminer.utils.tests.test_data":{TestDemlData:[21,1,1,""],TestIUCrBondValenceData:[21,1,1,""],TestMEGNetData:[21,1,1,""],TestMagpieData:[21,1,1,""],TestMatScholarData:[21,1,1,""],TestMixingEnthalpy:[21,1,1,""],TestPymatgenData:[21,1,1,""]},"matminer.utils.tests.test_data.TestDemlData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestIUCrBondValenceData":{setUp:[21,2,1,""],test_get_data:[21,2,1,""]},"matminer.utils.tests.test_data.TestMEGNetData":{setUp:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMagpieData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMatScholarData":{setUp:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_data.TestMixingEnthalpy":{setUp:[21,2,1,""],test_get_data:[21,2,1,""]},"matminer.utils.tests.test_data.TestPymatgenData":{setUp:[21,2,1,""],test_get_oxidation:[21,2,1,""],test_get_property:[21,2,1,""]},"matminer.utils.tests.test_flatten_dict":{FlattenDictTest:[21,1,1,""]},"matminer.utils.tests.test_flatten_dict.FlattenDictTest":{test_flatten_nested_dict:[21,2,1,""]},"matminer.utils.tests.test_io":{IOTest:[21,1,1,""],generate_json_files:[21,3,1,""]},"matminer.utils.tests.test_io.IOTest":{setUp:[21,2,1,""],tearDown:[21,2,1,""],test_load_dataframe_from_json:[21,2,1,""],test_store_dataframe_as_json:[21,2,1,""]},"matminer.utils.utils":{homogenize_multiindex:[19,3,1,""],is_notebook:[19,3,1,""]},matminer:{data_retrieval:[9,0,0,"-"],datasets:[11,0,0,"-"],featurizers:[13,0,0,"-"],figrecipes:[17,0,0,"-"],utils:[19,0,0,"-"]}},objnames:{"0":["py","module","Python module"],"1":["py","class","Python class"],"2":["py","method","Python method"],"3":["py","function","Python function"],"4":["py","exception","Python exception"],"5":["py","attribute","Python attribute"],"6":["py","staticmethod","Python static method"],"7":["py","classmethod","Python class method"]},objtypes:{"0":"py:module","1":"py:class","2":"py:method","3":"py:function","4":"py:exception","5":"py:attribute","6":"py:staticmethod","7":"py:classmethod"},terms:{"095066010x12646898728200":13,"0_en":13,"0atm":3,"0th":15,"10510374_2":3,"18t600":13,"1980s":13,"1e18":[3,13],"1e20":13,"1gpa":3,"1neuron":0,"1st":13,"1x3":13,"2018_json":3,"20t300":13,"2166532x":3,"2nd":[15,17],"2nd_mode":13,"2o3":9,"300k":13,"32x32":13,"37a":3,"39x39":13,"5_2":3,"600k":13,"7_62":9,"7b01046":3,"8b00124":3,"8b02717":3,"8th":19,"98afc7":17,"abstract":[3,5,9,13,15,19],"b\u00f6rnstein":3,"bart\u00f3k":13,"boolean":[3,13,19],"case":[0,3,9,10,12,13,14,16,17,21],"class":[0,2,3,6,9,10,12,13,14,15,16,17,18,19,21],"const":3,"cs\u00e1nyi":13,"default":[0,2,3,9,11,13,14,17,19],"export":9,"final":[13,17],"float":[13,15,17,19],"function":[0,2,3,6,8,9,11,14,15,18,19,22],"g\u00e1bor":13,"import":[3,6,13,17],"int":[3,9,11,13,15,17,19],"long":[9,13,14],"mu\u00f1oz":13,"new":[0,2,3,9,13,15,17],"public":[6,13,19],"return":[0,2,5,9,11,13,14,15,17,19],"s\u00f8ren":3,"short":[5,6,13],"static":[0,2,3,9,13,14,15,17,19],"super":13,"switch":13,"throw":[13,14,18],"true":[2,3,4,9,11,13,14,17,18,19],"try":[2,6,7,9,19],"while":[2,3,6,9,13],AFS:[0,5,13],APE:13,ASE:9,And:13,Ande:3,Axes:17,CEs:13,DOS:[0,5,13],Dos:13,Eds:9,For:[0,2,3,6,7,9,13,15,17,18,19],IDs:9,Its:19,NOT:9,Not:13,Such:3,The:[2,3,5,6,9,13,15,17,19],Then:13,There:[3,7,9,13],These:[2,3,9,13,17,19],Use:[5,6,13,17,18],Used:17,Useful:18,Uses:13,Using:13,Will:17,With:[3,13],__init__:[9,13,14,15,17,19],_audit_upd:19,_by_material_id:9,_charg:13,_chem:13,_chunksiz:13,_datasets_to_preprocessing_routin:2,_initialize_kwarg:13,_mode:13,_object:13,_prb_:13,_preprocess_double_perovskites_gap:2,_preprocess_elastic_tensor_2015:2,_preprocess_heusler_magnet:2,_preprocess_m2ax:2,_preprocess_piezoelectric_tensor:2,_preprocess_wolverton_oxid:2,_read_dataframe_from_fil:2,_sci:13,_unique_test:2,a1_atom:2,a2_atom:2,a_1:[2,3],a_2:[2,3],a_const:13,a_i:13,a_n:13,aaq1566:3,abil:[0,3,13,14,17],abinit:3,abl:13,abo3:3,abort:0,about:[5,6,9,13,14],abov:[3,6,13,17],abs:[3,4,13,19],absolut:[3,5,13,15],absorb:3,absorpt:3,abstractdata:[13,19],abstractnot:3,abstractpairwis:[13,15],abx:3,academ:2,acceler:[3,13],accept:[3,13,17,19],access:[2,3,9,13,19],accord:[9,13,15,17],accordingli:13,account:[0,2,3,13,17],accumul:13,accur:[3,9,13,14,15,19],accuraci:[3,13],achiev:13,across:[3,5,13],acs:3,acta:13,actinid:13,activ:3,actual:[13,17],adam:13,adapt:[0,3,4,13,19],add:[0,2,3,5,6,13,14,15,17,19],add_oxidation_state_by_guess:13,add_xy_plot:4,added:[0,2,3,6,9,13,15,19],adding:[0,13,15],addit:[2,3,6,11,13,17],addition:[9,13],address:3,adfa:13,adfb:13,adher:9,adjac:13,adv:13,advanc:[0,3,6,9,13,19],advantag:[6,13],advis:19,affect:13,affin:[5,13],aflow:0,after:[2,3,9,13,14,15,17,21],against:[2,3,9,13],agg:3,aggarw:[0,1],aggreg:[6,9],agnifingerprint:[0,5,13],agnost:13,agraw:[3,19],agreement:3,aidan:1,aihara:3,aik:1,aim:6,aip:[3,13],ajain:[13,14],alabama:3,albert:13,alchem:13,alex:1,alexand:3,algo:0,algorithm:[6,13],align:13,alireza:1,all:[2,3,4,5,6,9,11,13,14,15,17,18,19],all_attribut:13,alloi:[3,9,13,19],allow:[0,6,9,13,15,17],allowed_bond:13,alok:3,alon:13,along:[2,3,11],alongsid:2,alpha:[3,13],alphabet:[11,13],alreadi:[13,15],also:[2,3,6,7,9,11,13,14,17,19],although:[3,6,19],alwai:[0,3,9,13,17,19],american:3,among:3,amor:13,amorph:[3,5,13],amount:[13,17],amp:13,ampad:3,an_val:[13,19],anaconda:7,analysi:[3,13,19],analyt:13,analyz:[6,13],ananthakrishnan:9,anatol:3,andreoni:9,andrewpeterson:13,angl:[0,3,5,13],angsten:3,angstrom:[3,13],angular:[5,13],angularfourierseri:[5,13],ani:[0,2,3,6,13,14,15,17,19],anion:[0,5,13,19],anisotropi:3,ankit:3,ann:1,annot:17,annotation_color:17,annotations_color:17,annotations_font_s:17,annotations_text:17,anonym:9,anoth:[6,13,17],ansatz:3,anthoni:3,antoin:3,anton:3,anubhav:[1,3,13,14],anyon:19,api:[0,4,6,9,13,17],api_kei:[4,9,17],api_link:9,apierror:9,apl:3,append:[17,19],appli:[5,6,13,19],applic:[2,3,6,9,17,19],approach:[3,13],appropri:[2,15,17],appropriate_kwarg:15,approx_bond:13,approxim:[3,13],apr:3,aps:[3,13],apurva:3,arbitrari:13,arbor:1,area:[3,6,13,17],arg1:19,arg2:19,arg:[2,9,11,13,14,15,17,18,19],argsort:4,argument:[0,2,3,6,9,13,15,17,19],aria:3,arial:17,arithmet:15,ariti:9,armiento:3,around:[3,5,6,13],arr:13,arrai:[5,9,13,15,17],articl:[3,6],arxiv:19,as_dict:13,as_matrix:4,asarrai:4,ase:9,ashwin:1,aslaug:3,aspect:13,assertequ:2,assess:[13,15,19],assign:[13,17],associ:[3,5,13],assum:[2,3,13,15,17],asta:[1,3,6],asymmetri:[5,13],atol:13,atom:[0,3,4,5,6,9,13,15,19],atom_fea:15,atom_fea_len:[13,15],atom_i:13,atom_init_fea:[13,15],atom_j:13,atom_ofm:13,atomcustomarrayiniti:15,atomic_mass:4,atomic_radiu:4,atomicorbit:[0,5,13],atomicpackingeffici:[0,5,13],atomist:13,attent:9,attract:3,attrib_kei:11,attribut:[2,4,5,6,11,13,14,17,19],aug:3,augment:9,authent:9,author:[3,6,13,14,19],auto:[9,13,15,17],auto_exampl:19,autogener:6,automat:[2,6,13,17,19],automatmin:6,avail:[2,4,6,9,11,13,14,17,19],avenu:3,averag:[0,3,5,6,13,15],averagebondangl:[5,13],averagebondlength:[5,13],avg:13,avg_anion_affin:13,avg_dev:[13,15],avg_ionic_char:13,avoid:[0,13],await:3,awar:13,axes:[13,17],axes_titl:17,axi:[2,3,13,17],aydemir:3,b1_atom:2,b2_atom:2,b61:13,b_1:[2,3],b_2:[2,3],back:[13,19],background:17,bad:13,baerend:3,bag:[5,13],bagofbond:[0,5,13],bai:3,bajaj:[0,1,6],balanc:13,balip:13,ballouz:3,band:[0,3,5,9,13],band_cent:13,band_gap:[2,3,4,6,9,13],bandcent:[0,5,13],bandedg:0,bandfeatur:[0,5,13],bandgap:[2,3,13],bandstructur:[8,9,22],bandstructure_uniform:9,bandstructurefeatur:0,bandstructurefeaturestest:14,bandstructuresymmlin:13,bandwidth:3,bar:[0,13,17],bar_chart:4,bargap:17,barmod:17,base:[0,2,3,8,9,10,11,14,15,16,17,18,19,21,22],basedataretriev:9,baseestim:[0,13,19],basefeatur:[0,5,13,14],bash:7,basi:13,basic:[3,6,11,13],basic_descriptor:11,basis_noneq:9,batch:13,batch_siz:13,batio3:13,bbv:13,bcc:[0,13],beam:[3,13],becaus:13,becom:[3,17],been:[2,3,6,13],befor:[0,10,12,13,14,16,18,21],begin:[13,15],behavior:[0,3,13,17],behind:13,behler:[5,13],being:[2,3,11,13,15,17],belgium:1,believ:3,below:[3,5,6,7,9,13,17,19],benchmark:[2,3],benefici:3,berkelei:1,berlin:3,besid:13,bessel:[13,15],best:13,beta:[3,13],better:[0,13,17],betweeen:13,between:[3,5,13,15,17,19],beyond:13,bgcolor:17,bibtex:[3,6,13,14],big:9,bilek:3,bin:[0,13,15,17],bin_siz:13,binari:[3,13],bind:17,bitbucket:13,black:[4,17],blackbodi:17,blaiszik:9,block:13,blokhin:[0,1,9],blue:17,bluer:17,bodi:[3,13],bohr:3,boiling_point:4,bold:13,boltztrap:3,boltztrap_mp:11,bond:[0,5,6,13,15,19],bond_val_list:[13,19],bondfract:[0,5,13],bondo:13,bondorientationalparamet:[5,13],book:13,bool:[2,9,11,13,14,15,17,18,19],bool_head:[2,12],boop:[0,13],bop:13,borid:3,bostrom:0,both:[3,5,13,17,19],bottom:17,botu:[5,13],bound:[3,9],bpe:13,brafman:9,branch:[0,5,13],branch_point_energi:13,branchpointenergi:[0,5,13],brenneck:[0,1],brgoch:[0,3],brgoch_feat:3,brgoch_featur:11,brian:3,brief:9,brillouin:13,brockhous:19,broken:13,brown:19,browser:[6,17],bsd:6,bsefeatur:13,bsfeatur:0,bug:0,bugfix:0,build:[13,18],builtin:[17,19],bulk:[2,3,6,13,19],bulk_modulu:3,bulk_shear_moduli:6,bvanalyz:13,bw_method:13,bystrom:[0,1,6],bz2:[2,19],c11:3,c12:3,c13:3,c2ee22341d:3,c33:3,c44:3,c6cp00415f:13,c_el:13,c_i:13,c_size:13,ca2:13,ca3:13,cach:[0,8,13,14,22],cacoso:13,calc:13,calc_gii_iucr:13,calc_gii_pymatgen:13,calc_stat:15,calcul:[3,6,13,15],calculate_band_edg:13,calculu:3,call:[2,9,13,15,19],calorimetr:3,calorimetri:3,can:[0,2,3,4,6,7,9,13,14,15,17,19],canada:19,candid:3,cannot:[13,17],capabl:[6,13],capac:9,capit:9,carbid:3,care:13,carefulli:2,carri:[3,13],carrier:[3,13],carvaj:13,cast:13,castelli:3,castelli_perovskit:11,cat_val:[13,19],categ_a:9,categ_b:9,categori:[9,17],cation:[0,3,5,13,19],cation_anion:13,cationproperti:13,cbm:[0,3,13],cbm_:13,cbm_score:13,cbm_score_i:13,cbm_score_tot:13,cbm_si_p:13,ceder:[3,9],cell:[3,9,13,17],cell_abc:9,center:[5,13,15],central:13,centrosymmetri:13,ceram:3,ceriotti:13,certain:[2,5,9,13,17,19],cetyp:13,cfid:[0,3,5,13],cgcnn:[0,8,13],cgcnn_kwarg:13,cgcnnfeatur:[5,13],chain:[5,13],chaitanya:3,challeng:3,cham:9,chang:[0,6,13,14,17,19],charact:[5,13],character:[3,13,19],characterist:13,chard:[6,9],charg:[5,13,19],charl:19,chart:[3,17],check:[2,6,13,14,18,19],checkpoint:13,checkpoint_interv:13,chem:[3,13],chem_info:13,chemenv:[0,13],chemenvsitefingerprint:[5,13],chemenvstrategi:13,chemic:[0,3,5,9,13],chemicalformula:9,chemicalord:[5,13],chemicalrso:0,chemicalsro:[0,5,13],chemistri:[3,13],chemo:13,chen:[0,1,3,6],cheon:3,cherfaoui:[0,1],chillouttim:9,choic:13,cholia:[3,9,19],choos:13,chorkendorff:3,chosen:[13,17],choudhari:[0,1,3,19],choudhary2017:3,choudhary_2018:3,choudhary__2018:3,chri:3,christian:1,christoph:3,chunk:13,chunksiz:[0,13],cif:[2,3,11,15,19],cifdata:15,cifdatawrapp:[13,15],cinclud:13,circleci:[0,2],citat:[0,2,3,6,11,13,14,19],cite:[2,9,13],citrin:[0,1,3,9,11],citrine_kei:9,citrinedataretriev:[0,6,9],citrinedataretrievaltest:10,clariti:6,class_nam:13,classic:[3,5,13],classif:[13,15,19],classifi:13,classmethod:[10,13,19],clean:[0,3,19],clean_project:9,cleanli:13,cleanup:0,clearer:7,clearli:2,client:9,climat:3,clone:7,close:3,closer:13,closest:[5,13,17],cluster:[0,13],cm2:3,cm3:[3,13],cmr:3,cn_:13,cnfingerprint:0,cnsitefingerprint:0,coarsen:9,code:[0,7,9,13,19],codebas:0,coeffici:[0,3,9,13],coerc:19,coerce_mix:13,cofezr:[3,11],cohes:[0,5,13,19],cohesive_energi:19,cohesiveenergi:[5,13],cohesiveenergydata:19,col:17,col_id:13,cold:17,coll:9,collect:[2,3,6,9,13],colon:[0,15],color:[4,6,17],color_rang:17,colorbar:17,colorbar_titl:17,colorcol:17,colorcol_rang:17,colormap:17,colorscal:[6,17],colorscale_rang:17,coloumb:13,coloumbmatrix:0,column:[0,2,3,4,6,9,11,13,17,19],com:[3,4,7,13,19],combin:[0,3,11,13,17,19],combinator:3,combinatori:3,combo:13,combo_depth:13,combo_funct:13,come:[13,19],command:7,commatsci:9,commentari:3,commit:2,common:[3,6,9,13,19],common_field:9,commonli:15,commun:[2,6,13],comp:13,compar:[2,3,6,13,18],comparison:3,compat:[0,6,9,13],compil:13,compile_cryst:9,complet:[3,4,13],completedo:[5,13],complex:[0,6,13],compli:13,compliance_tensor:3,compon:[3,7,13],compos:3,composit:[0,3,4,8,11,14,22],composition_oxid:13,compositionfeaturestest:14,compositiontooxidcomposit:[5,13],compositiontostructurefrommp:[5,13],compositon:13,compound:[3,5,6,9,13,14,19],comprehens:[3,6,9],compress:[2,3,13,19],compression_typ:2,comput:[3,4,5,6,9,13,14,15,19],computation:13,compute_bv:13,compute_delta:13,compute_nearest_cluster_dist:13,compute_omega:13,compute_prdf:13,compute_simultaneous_packing_effici:13,compute_w:13,compute_w_hat:13,concaten:13,concentr:[3,13],concept:[9,13,19],conda:7,conden:19,condens:3,condit:[3,13],conduct:[3,11,13],config:9,configur:0,connect:13,consid:[3,9,13,17],consist:[0,2,3,6,13],constant:[3,13],constitu:19,constrain:13,construct:[9,13,15],constructor:[9,17],consult:[0,19],consum:9,contact:[6,13],contain:[2,3,6,9,11,13,15,17],content:[2,3,22],continu:13,contrast:13,contribut:[0,1,3,5,13],contributor:[2,6,9,13],control:[13,17],conv:13,conveni:[2,6,11],convenience_load:[2,6,8,22],convent:[3,15],converg:9,convers:[0,8,9,22],conversionfeatur:[5,13],convert:[2,5,9,13,19],convex:3,convolut:[5,13,15],coordin:[3,6,13,14,17],coordinationnumb:[0,5,13],coordint:13,copi:[3,13,15],copyright:[3,19],core:13,corespond:3,cormac:3,correct:[13,19],correctli:[13,14],correl:3,correspond:[3,9,13,17,19],corros:3,cos:[13,15],cosin:[13,15],cosine_cutoff:13,cotizr:[3,11],could:[3,11,13],coulomb:[3,5,13],coulomb_matrix:13,coulombmatrix:[0,5,13],count:[13,17],couper:3,coupl:[3,7],courier:17,cours:[15,17],covari:[0,13],cover:3,covzr:[3,11],cowlei:13,cpd_possibl:13,cpu_count:0,crawl:2,creat:[3,4,6,13,15,17],create_cluster_lookup_tool:13,create_plot:17,credenti:17,credit:6,criteria:[4,6,9],criterion:[3,9,13],cross:[3,4],cross_val_scor:4,crossov:13,crossvalid:4,cryst:13,crystal:[3,6,9,13,15,19],crystal_atom_idx:15,crystal_idx:13,crystalgraphconvnet:[13,15],crystalgraphconvnetwrapp:15,crystallin:[3,13],crystallograph:[3,9],crystallographi:19,crystalnn:13,crystalnnfingerprint:[0,5,13],crystalsitefingerprint:[0,13],csm:13,csro:13,csro__:13,csv:[0,13,19],ctcm:3,cubic:[3,9,13],cumul:13,currenli:17,current:[2,3,13,18],curtarolo:3,custom:[0,6,13],cut:13,cutoff:[13,15],d_ma:3,d_mx:3,d_n:13,dacek:3,dahl:3,dai:3,daiki:1,dan:3,daniel:1,data:[0,2,3,5,8,9,11,13,14,15,17,22],data_fil:[8,13,19],data_hom:[2,11],data_lst:15,data_retriev:[4,6,8,22],data_set_id:9,data_sourc:[4,13],data_typ:9,databas:[2,3,4,9,13],datafram:[0,2,9,11,13,14,17,19],dataframe_load:17,dataload:13,datapoint:3,dataretriev:9,dataretrievaltest:12,datarow:9,dataset:[4,8,13,15,17,19,22],dataset_column:11,dataset_manag:2,dataset_metadata:2,dataset_nam:[2,11,12],dataset_name_1:2,dataset_name_2:2,dataset_retriev:[8,22],dataset_to_json:2,datasetstest:12,datasettest:[2,12],datasheet:3,date:17,david:[1,3,19],davidson:3,ddf:13,ddr:13,debug:0,decai:13,decay_length:13,decid:17,decim:13,declar:[13,19],decod:[5,9,13,19],decomposit:3,deconstruct:[14,21],decor:13,decost:3,decriptor:13,dedupl:3,deep:15,def:[2,19],default_color:17,default_kei:19,default_properti:9,defin:[2,3,4,9,13,17,19],definit:13,degeneraci:[0,13],degre:[3,13,15],dejong2015:3,del_checkpoint:13,delet:13,delta:[13,19],deltah_chem:13,deltah_elast:13,deltah_struct:13,deltah_topo:13,deml:[13,19],deml_elementdata:[8,19],demldata:[13,19,21],denot:13,dens:13,densiti:[3,4,6,9,13,17,19],densityfeatur:[5,13],dep:0,depend:[0,2,3,9,13,14,19],deprec:[0,8,22],der:3,deriv:[3,13,14],describ:[2,3,4,5,6,7,13,19],descript:[2,3,5,9,11,13],descriptor:[0,2,3,5,11,13],descriptors_and_material_properti:3,design:[3,13,15],desir:[2,13,15],desired_featur:13,detail:[3,6,9,13,15,17,19],detect:[0,9,13],determin:[0,2,3,5,13,17,19],dev:13,dev_script:2,develop:[3,5,6,9,13,18,19],development:7,deviat:[5,13,15],devic:3,df_1:2,df_2:2,df_citrin:6,df_mp:[4,6],dfpt:3,dft:[3,4,11],diag_elem:13,diagaon:13,diagon:13,diagram:[0,3,9,17],diamond:17,dict:[0,5,9,13,15,17],dict_data:13,dict_item:9,dictionari:[2,3,6,9,13,14,15,17,19],dicttoobject:[5,13],did:3,diego:[1,19],dielectr:3,dielectric_const:[2,11],differ:[3,5,6,9,13,14,15,19],differenti:13,difficult:6,diffract:[3,5,13],digit:3,dihedr:13,dilut:13,dimens:13,dimension:[3,5,13],direct:[3,13,17],direct_gap:13,directli:[13,15,17],directori:2,disagr:3,disallow:9,disclaim:19,discontinu:13,discover:2,discoveri:3,discrep:3,discret:13,discuss:[3,13],disk:[2,11,13,17],disord:13,disordered_pymatgen:13,dispers:[3,13],displai:[4,13,17],dist:13,dist_bin:13,dist_exp:13,distanc:[3,5,13,15],distibut:13,distinct:[9,13],distort:[3,13],distribut:[3,5,13,15,17,19],divid:[13,17],dmin:[13,15],doc:[0,3,9,13,17],docstr:13,document:[7,9,13,14,17],doe:[2,3,6,13,17,18,19],doi:[3,9,13],doifind:13,doing:[9,13,14],domin:3,don:13,donald:3,done:[2,9,13],donni:1,dop:13,dope:13,dopingfermi:[0,5,13],dopp:[0,1],dos:[8,9,22],dos_fermi:13,dosasymmetri:[0,5,13],dosfeatur:[0,5,13],dosfeaturestest:14,dot:[9,19],doubl:[0,3],double_perovskites_gap:[2,11],double_perovskites_gap_lumo:[2,11],down:[6,13,17],download:[2,9,11],download_if_miss:[2,11],downstream:6,dramat:13,drop:[0,2,11,19],drop_nan_column:[6,11],drop_suspect:11,dropcol:2,dropexclud:19,dropna:4,dryad:3,dryad_gn001:3,dscribe:[0,5,13],dtu:3,dtype:[14,19],due:[0,3],dunn:[0,1,6],duplic:3,dure:13,dwaraknath:[0,3],dylla:[0,1,6],dynam:13,e_above_hul:[3,4],e_electron:[2,3],e_exfol:3,e_form:3,e_hul:3,e_tot:[2,3],eaaq1566:3,each:[2,3,5,9,11,13,14,15,17,19],earth:[3,17],easi:[6,7,13,14],easier:6,easiest:7,easili:2,edg:[3,5,13],edit:[2,19],editor:3,effect:[3,13,14,19],effici:[0,3,5,9,13,19],eigenvalu:[3,13,15],eij_max:3,either:[2,3,9,13,14,17,19],el_amt_dict_:13,el_list_:13,elast:[3,4,6,11,13,17],elastic_anisotropi:3,elastic_tensor:[2,3,11],elastic_tensor_2015:[2,6],elastic_tensor_origin:3,electr:[3,17],electron:[3,13],electron_dens:13,electronaffin:[5,13],electroneg:[0,5,6,13],electronegativitydiff:[5,13],electronicradialdistributionfunct:[5,13],electrostat:[3,13],elem:19,elem_embed:15,elem_embedding_fil:15,elema:19,elemb:19,element:[0,3,5,6,9,13,14,15,19],elementfract:[5,13],elementproperti:[0,4,5,13],elements_handbook:19,elimin:13,elmeent:13,elment:13,elong:3,els:[7,13],els_noneq:9,elsevi:13,email:[13,14],emb:17,embed:[0,19],emeri:3,emery2017:3,emery_2017:3,empir:[13,19],empirici:13,emploi:[6,13,15],emu:3,en_diff_stat:13,enabl:[3,6,13],encod:[2,19],encount:13,encourag:6,end:[3,13,17,19],endpoint:9,energei:13,energet:3,energi:[0,3,5,11,13,19],energy_cutoff:13,enforc:0,engin:11,enough:13,ensembl:4,ensur:[2,13,18],enter:7,enthalpi:[3,5,13,19],entir:13,entri:[2,3,4,9,11,13,14,15,17],entropi:13,enumerate_all_bond:13,enumerate_bond:13,env:[5,13],environ:[0,3,4,5,6,9,11,13],envvar:9,epoch:13,eprint:3,eps_electron:3,eps_tot:3,epsilon_i:3,epsilon_x:3,epsilon_z:3,equal:[3,13,15,17],equilibrium:13,equival:13,eref:13,eric:3,error:[0,3,9,13,17,18,19],error_bar:17,especi:3,essenti:13,estiat:13,estim:[3,5,13,14],eta:13,etas_g2:13,etas_g4:13,etc:[0,3,6,7,9,13,14,17],euclidean:13,evalu:[3,13,14],evan:3,even:13,everi:[6,13,15,19],everyon:6,evgeni:1,ewald:[0,3,13],ewald_energi:13,ewald_site_energi:13,ewaldenergi:[5,13],ewaldsiteenergi:[5,13],exact:9,examin:4,exampl:[0,2,4,7,9,13,15,17,19],except:[9,13,19],exclud:[9,13,19],exclude_elem:13,exclude_field:9,exclude_rang:9,exclus:13,execut:6,exercis:[10,12,14,16,18,21],exfoli:3,exfoliation_en:3,exhaust:3,exist:[2,3,5,13,17,19],exp:13,exp_dict:13,expand:13,expect:[2,9,13,17,19],expected_length:17,expedit:2,expens:[3,13,19],experi:[3,6],experiment:[3,6,9,13],experimental_formation_enthalpies_for_intermetallic_phases_and_other_inorganic_compound:3,explain:13,explan:11,explicit:[9,13],explicitli:[2,13],explor:4,expon:13,exponenti:13,express:13,expt:3,expt_formation_enthalpi:11,expt_gap:11,extasciitild:3,extend:[0,3],extens:13,extern:6,extra:[2,13],extract:[3,4,6,13,15,19],extract_featur:15,extrem:[3,13],extrema:13,extremum:13,f_el:13,f_ij:13,faber:[3,13],face:[3,13],face_dist:13,facet:[9,13],facil:9,fact:13,factor:[3,13,15],faghaninia:[0,1,6],fail:[13,14],fall:13,fals:[2,9,11,13,14,15,17,18,19],famili:[3,17],fang:3,far:[3,13],fast:[3,13,14],faster:[0,6,13],favor:13,fcc:13,fe2o3:[9,13],fe3o4:[6,13],featur:[0,3,8,11,19,22],feature_importances_:4,feature_label:[0,13,14],featureunion:19,featurizar:13,featurize_datafram:[0,4,13],featurize_label:13,featurize_mani:[0,13],featurize_wrapp:13,featurizers:0,fec0:13,fee:19,felix:3,feng:3,fermi:[3,5,13],fermi_c1:13,fermi_c:13,fermido:13,ferri:13,ferro:3,ferroelectr:3,fetinb:[3,11],few:[0,6],field:[3,5,9,11,13,17],fig:17,figrecip:[0,8,22],figshar:[2,3],figur:[6,17,18],file:[0,3,9,11,13,15,17,18,19],file_path:2,filenam:[4,6,17,19],filepath:17,fill:2,filter:[2,4,6,9,13,15],filtered_dict:15,filterwarn:4,final_structur:9,find:[3,5,6,13],find_ideal_cluster_s:13,find_method:13,finder:13,fine:17,fingerprint:[0,5,13],fingerprinttest:14,first:[2,3,5,7,9,13,15,17,19],fit:[0,6,9,13,14,19],fit_arg:13,fit_featur:0,fit_featurize_datafram:13,fit_kwarg:[13,14],fit_transform:13,fittablefeatur:14,five:13,fix:[0,2,13,17],fixtur:[10,12,14,16,18,21],flag:[0,13],flatten:[0,9,13,15,19],flatten_dict:[8,22],flattendicttest:21,flavor:9,flexibl:[6,9],flla:[2,11],fname:18,fold:[4,13],folder:[2,7,11],follow:[2,6,7,9,13,19],font:17,font_styl:17,fontcolor:17,fontfamili:17,fontscal:17,fontsiz:17,fopen:18,forbidden:[13,17],forc:[3,5,13,17,19],forg:[7,9],fork:6,form:[2,3,4,9,13,17],formal:[5,13,19],format:[0,2,3,4,5,9,13,14,17,19],formation_energi:3,formation_energy_per_atom:[3,4,9,13],formul:13,formula:[2,3,9,11,13,17],fortran:13,forum:7,forward:13,foster:[6,9],found:[3,6,11,13,17,19],fourier:[5,13],frac:13,frac_magn_atom:13,fraction:[0,5,13,15],frame:[13,17],framework:[3,19],francesca:3,francesco:3,frequenc:[3,13,15],frequent:15,fresh:13,fritz:3,from:[0,2,3,7,9,11,13,14,15,17,19],from_preset:13,from_record:9,front:19,frost:[0,1],frustratingli:3,fuel:3,full:[3,6,7,9,11,13],func:15,funcion:13,function_list:13,functional_perturbation_theory_phonons_for_inorganic_materi:3,functionfeatur:[0,5,13],fundament:3,further:[0,1,3,13],futur:[3,13,14],fysik:3,g_n:13,g_reuss:3,g_voigt:3,g_vrh:[3,6,17],gamma:[3,13],gammas_g4:13,gamst:3,ganos:[0,1],gap:[2,3,6,9,11,13,17],gap_ao:13,garcia:13,gatewai:9,gather:13,gaussian:[5,13,15],gaussian_kd:13,gaussian_kernel:19,gaussian_smear:13,gaussiandist:[13,15],gaussiansymmfunc:[0,5,13],gdp:17,gdrf:0,geerl:3,gener:[2,3,6,11,13,14,15,17,18,19],generalizedradialdistributionfunct:[5,13],generate_expressions_combin:13,generate_json_fil:21,generate_string_express:13,genom:[3,9,19],geoffroi:3,geom_find:13,geom_std_dev:15,geometr:[5,13,15],geometri:13,georg:3,gerbrand:3,get:[0,5,9,11,13,15,19],get_:9,get_all_nearest_neighbor:19,get_all_nn_info:19,get_atom_ofm:13,get_available_dataset:11,get_bandstructure_by_material_id:9,get_bindex_bspin:13,get_bv_param:[13,19],get_cbm:13,get_cbm_vbm_scor:13,get_charge_dependent_properti:19,get_charge_dependent_property_from_speci:19,get_chem:13,get_chg:13,get_data:9,get_datafram:[4,6,9],get_dataset_attribut:11,get_dataset_cit:11,get_dataset_column:11,get_dataset_column_descript:11,get_dataset_descript:11,get_dataset_num_entri:11,get_dataset_refer:11,get_dimension:13,get_distribut:13,get_elemental_properti:19,get_ideal_radius_ratio:13,get_mean_ofm:13,get_mixing_enthalpi:19,get_nearest_neighbor:19,get_nn_info:19,get_ohv:13,get_oxidation_st:[13,19],get_param:13,get_prop_by_material_id:9,get_single_ofm:13,get_site_dos_scor:13,get_structure_ofm:13,get_valu:9,get_wigner_coeff:13,getter:[0,4],gfa:3,gga:3,gian:3,giantomassi:3,gii:13,git:[0,7],github:[4,6,7,9,13,19],give:[0,13,17],given:[2,5,13],glass:[3,13,19],glass_binari:11,glass_ternary_hipt:11,glass_ternary_landolt:11,gllbsc:3,global:[0,5,13],globalinstabilityindex:[5,13],globalsymmetryfeatur:[5,13],globu:9,gn001:3,goe:0,gonz:3,good:[3,7,13,14,18],googl:[6,9,13],got:[0,6,19],gov:[3,13,14],govern:3,gowoon:3,gpa:[3,4,6],gpaw:3,graf:3,graph:[5,13,19],grdf:[0,5,8,13],grdftest:16,great:4,greater:[3,13],greatli:3,green:17,grei:17,griddata:13,gritsenko:3,ground:[13,14],group:[2,3,4,5,6,13,17],group_col:17,grow:[2,6],gto:13,guarante:[13,14,19],gubernati:3,guess:13,guid:[3,6],guidanc:3,guidelin:2,guido:3,gunter:[3,9],h_fea_len:[13,15],h_tran:13,hack:2,hackingmateri:[1,7],half:3,hamilton:19,handbook:[9,19],handl:[2,9,14],hansen:[5,13],hard:13,harmon:[0,3,5,13],has:[2,3,6,13,14,17],has_oxidation_st:13,hat:[0,13],hattrick:3,hautier:[3,19],have:[3,6,7,9,13,15,17],hayr:19,hcp:13,head:4,heat:[3,9,19],heatmap:17,heatmap_bas:17,heatmap_df:17,heidelberg:3,height:17,help:[6,7,9,13,14,15,19],helper:[2,9,11,19],henri:3,henriqu:3,here:[2,3,4,6,13,19],hetero_feature_union:19,heterogen:0,heteroval:13,heusler:[3,11],heusler_magnet:2,hex:17,hexagon:[3,13],hidden:[13,15],high:[3,13],higher:[0,7,9,17],highest:13,hill:3,hinder:3,hipt:3,histnorm:17,histogram:[13,15,17],histori:0,hitp:3,holder:15,holder_mean:[0,15],hole:[3,13],home:7,homo:[5,13],homo_charact:13,homo_el:13,homo_energi:13,homogen:19,homogenize_multiindex:19,hook:[10,12,14,16,18,21],horizont:17,horton:1,host:13,hot:[13,17],hous:6,hover:17,hovercolor:17,hoverinfo:[0,17],hovermod:17,how:[2,3,5,6,13,17],howev:3,howpublish:3,html:[3,4,9,13,17,19],http:[3,4,7,9,13,17,19],hull:3,human:13,hundr:3,hybrid:[0,5,13],hyperlink:13,ibz:13,icosahedra:13,idbrown:19,idea:13,ideal:[5,13,14,19],ident:[3,13],identif:3,identifi:[2,3,11,13],idiom:19,idx:[13,15],idx_field:9,ieee:3,ignor:[0,4,11,15,17,19],ignore_error:13,iii:3,imag:17,immut:[5,13],implement:[0,6,9,13,14,17,19],implementor:[0,13,14],implicit:19,impos:17,improv:[0,3,6],inc:3,includ:[0,2,3,5,7,9,11,13,14,17,19],include_elem:13,include_metadata:[2,11],include_structur:11,inclus:[9,13],incorpor:[3,9],incorrect:11,increas:[13,17],independ:13,index:[0,3,5,6,9,13,14,19],index_mpid:9,indic:[3,4,13,15,17],individu:[2,9,13,17],infer:13,influenc:3,info:[2,5,9,11,13],inform:[2,3,6,7,9,11,13,14,17],informat:[1,3,6],inher:[5,13],initi:[3,9,13,14,15,19],initial_structur:9,initialize_pairwise_funct:15,initio:3,inner:13,innov:3,inorgan:[3,19],inou:19,inplac:[0,13],input:[0,3,5,7,9,13,14,15,17],input_variable_nam:13,insid:17,inspir:[3,5,13],instabl:[0,5,13],instal:[0,13],instanc:[13,19],instanti:[15,17,19],instead:[0,13,15,17],institut:[13,14,19],integ:[3,13,19],integr:[0,5,13],intend:13,intens:3,inter:13,interact:[3,5,6,13,15,17,19],interest:[9,19],interfac:[0,2,5,6,9,13,19],intermetal:[3,5,13],intern:[0,3,9,19],interoper:13,interpol:13,interpret:17,intersect:13,interv:3,intreract:17,introduc:[0,3],introduct:[3,19],intuit:0,invari:13,invers:[3,13,15],inverse_mean:15,investig:3,invit:3,invoc:9,invok:13,involv:6,ioanni:3,iodid:9,ion:13,ionic:[3,5,6,13,14],ionproperti:[5,13],iop:3,iopscienc:3,iotest:21,ipython:17,irina:3,irreduc:13,is_cbm:13,is_gap_direct:13,is_int:9,is_ion:13,is_notebook:19,isbn:19,isn:[2,11],isol:13,issn:3,issu:[0,3,7],istructur:[5,13,19],item:[2,11,13,17],itemselector:19,iter:[3,13,15],iterate_over_entri:13,ith:13,its:[2,3,5,6,13,14,17,19],itself:[6,13],iucr:[13,19],iucrbondvalencedata:19,iupac:[13,19],ivano:3,jac:3,jacobsen:3,jain2013:3,jain:[0,1,3,6,9,13,14,19],jakoah:3,jan:3,jaramillo:3,jarvi:[0,3,5,11,13],jarvis_dft_3d:6,jarviscfid:[5,13],jason:[1,3],java:19,jdft_2d:3,jdft_3d:3,jeffrei:3,jet:17,jid:3,jime:1,jmolnn:13,jom:9,jong:3,jose:3,joseph:1,journal:[3,13],jpclett:3,jpeg:17,json:[0,2,3,5,6,9,13,15,18,19],json_data:13,jsonobj:9,jsontoobject:[5,13],jul:3,julien:1,jupyt:[0,6,17,19],just:[2,4,6,13,18],jvasp:3,k_condit:[3,11],k_condition_unit:3,k_expt:3,k_reuss:3,k_voigt:3,k_vrh:[3,4,6,17],kalish:3,kamal:[1,3],kanakkithodi:3,karsten:3,kawazo:3,keep:[6,13],kei:[0,3,4,9,13,14,17,19],kelvin:[3,13],kernel:[3,8,22],kevin:3,keyword:[2,3,9,11,13,15,17],kfold:4,kim2017:3,kim:3,kim_meschel_nash_chen_2017:3,kind:13,kiran:1,kittel:19,knc6:3,know:[6,13],knowledg:[3,13],knowledgedoor:19,known:[13,19],kocher:19,koki:1,kondor:13,kpoint:13,kpoint_dens:[2,3],krishna:3,kristian:3,kristin:3,kurtosi:[0,15],kwarg:[9,13,15,17],kyle:1,l_2:13,l_max:13,lab:1,label:[0,6,13,14,15,17,19],lack:14,lambda:[4,13],landi:3,landolt:3,landoltbornstein1997:3,landscap:3,lanthanid:13,laplacian:3,laplacian_kernel:19,larg:[0,3,13],larger:13,largest:13,last:[3,13],later:[2,3],latest:[0,7,13],latest_model:13,latex:13,latexify_label:13,latt:[3,13],latter:17,lattic:[3,9,13],lattice_typ:13,law:[3,13],lawrenc:1,layer:[3,13,15,19],layout:17,lbl:[13,14],lbnl:[13,14],lead_kei:19,learn:[2,3,4,5,6,9,13,15,19],least:[3,13,15,17],led:1,leeuwen:3,left:[13,17],legaspi:[0,1],legend:[4,17],len:[4,9,13,17],length:[0,5,6,13,15,17],lenth:3,less:13,let:[4,6],lett:13,letter:3,level:[3,5,6,13,19],lfs:0,librari:[4,6,7,13,19],licens:6,light:3,lightweight:13,like:[0,2,3,5,6,9,13,14,15],likelihood:7,lilienfeld:3,limit:[3,6,9,13,17],limits_:13,lin:3,lindmaa:3,line:[4,6,9,13,17],line_mod:9,linear:[5,13,17,19],linear_model:4,linearregress:4,link:[2,3,9,13],linkinghub:13,liquid:13,list:[0,2,3,5,6,9,11,13,14,15,17,19],listlik:13,literatur:[13,19],liu:3,load:[3,6,11,13,19],load_boltztrap_mp:11,load_brgoch_superhard_train:11,load_castelli_perovskit:11,load_citrine_thermal_conduct:11,load_dataframe_from_json:19,load_dataset:[2,3,6,11],load_dielectric_const:11,load_double_perovskites_gap:11,load_double_perovskites_gap_lumo:11,load_elastic_tensor:[2,11,17],load_expt_formation_enthalpi:11,load_expt_gap:11,load_flla:11,load_glass_binari:11,load_glass_ternary_hipt:11,load_glass_ternary_landolt:11,load_heusler_magnet:11,load_jarvis_dft_2d:11,load_jarvis_dft_3d:[6,11],load_jarvis_ml_dft_train:11,load_m2ax:11,load_mp:11,load_phonon_dielectric_mp:11,load_piezoelectric_tensor:11,load_steel_strength:11,load_wolverton_oxid:11,loader:[0,2,6,13],local:[0,3,5,6,13,14,17],local_env:13,local_ep:9,localgeometryfind:13,localpropertydiffer:[5,13],locat:13,log:[7,13,17],logan:[1,3],logarithm:13,logic:0,login:9,longest:13,longitudin:3,longtensor:15,look:[2,9,11,13,15,18],lookman:3,lookuip:0,lookup:[13,19],loom:2,loop:13,lord:13,lot:0,louvain:1,low:3,lowel:3,lower:[0,3,9,17],lowest:[3,13],lr_mileston:13,lr_regress:4,lumo:[2,3,5,11,13],lumo_charact:13,lumo_el:13,lumo_energi:13,m2ax:11,m2ax_elast:2,m_e:3,m_ij:13,m_n:3,m_p:3,maarten:3,machin:[2,3,5,6,9,13,19],machine_learn:9,made:[2,3,19],magn_moment:13,magnet:[3,5,11,13],magneton:3,magnitud:13,magpi:[0,13,19],magpiedata:[0,13,19],mai:[0,3,9,13,19],main:[3,13,14,19],mainli:[3,13],maintain:[2,13],major:[0,13],make:[0,3,6,7,13,15,17,18,19],make_datafram:9,make_plot:[4,17],make_test_data:14,manag:0,manageri:17,manhattan:3,mani:[0,3,6,13,14],manifest:3,manipul:6,manner:13,mannodi:3,mansouri:3,manual:[2,3],map:[2,3,4,9,13,15,17],map_kei:13,mapi_kei:[4,13],mapidoc:4,mar:3,marcel:3,marco:3,marcu:3,margin:17,margin_bottom:4,margin_left:4,mark:3,marker:17,marker_outline_width:4,marker_scal:17,martinez:13,mass:[3,13],mass_i:3,mass_x:3,mass_z:3,masumoto:3,mat_:13,match:[2,3,9,13],match_field:9,match_rang:9,mater:[3,6,19],mater_:13,materi:[2,3,9,11,13,19],material_id:[2,3,6,9,17],material_id_list:9,materials_id:9,materialsproject:4,materialsvirtuallab:19,math:13,mathew:[0,1],matmin:5,matminer_data:11,matminer_exampl:[0,6],matric:[13,14],matrix:[3,5,13,15,17],matrixfeatur:14,matscholar_el:13,matscholarelementdata:[13,19],matscimalcolm:0,matt:1,matteo:3,matter:[3,17,19],matur:2,max:[1,9,13,15,17,19],max_column:4,max_csm:13,max_cut:13,max_dist_fac:13,max_ionic_char:13,max_l:13,max_measur:9,max_num_nbr:[13,15],max_oxi:13,max_result:9,max_row:4,max_typ:13,maximum:[0,5,9,13,15,17],maximumpackingeffici:[5,13],maxnpag:9,mayb:13,mckenzi:3,mcmaster:19,mdf:[0,7,9],mdf_dr:9,mdfdataretriev:9,mdfdataretrievaltest:10,mean:[0,3,4,5,9,13,15,17],mean_ofm:13,mean_squared_error:4,meaning:13,meant:13,measur:[3,6,13],mechan:3,median:17,megnet:[0,19],megnet_el:13,megnetelementdata:19,mehta:3,melt:[3,13],melting_point:[4,13],meltspin:[3,11],memori:13,mendeleev:13,mention:13,merg:3,meschel:3,messag:[0,4],meta:[2,3,11],metadata:[3,11],metal:[3,5,13,19],method:[0,3,6,9,10,11,12,13,14,16,17,18,19,21],methodnam:[10,12,14,16,18,21],metric:[3,4,11],miao:3,michel:13,michiel:3,michigan:1,mickel:13,micro:3,microwatt:3,mid:19,midgap:13,miedema:[0,5,13,19],miedema_deltah_amor:13,miedema_deltah_int:13,miedema_deltah_ss:13,might:6,mild:17,million:19,mimic:3,min:[13,17],min_measur:9,min_oxi:13,min_rel_dist:13,mind:3,mine:[0,6],mini:[0,13],minim:13,minimum:[9,13,15,17],minimumokeeffenn:13,minimumrelativedist:[5,13],minimumvirenn:13,miniumdistancenn:13,minor:[0,3],minut:4,miracl:13,miranda:3,misc:[0,3],mismatch:[5,13],miss:[0,2,9,13],mistak:2,mit:1,mix:[5,13,19],mixingenthalpi:19,miyagi:3,mode:[0,4,9,13,15,17,19],model:[0,2,3,5,6,9,13,15,19],model_select:4,modif:2,modifi:[0,2,13,15,17],modify_dataset_metadata:2,modul:[5,6,22],modulu:[3,4,6],molar_volum:13,molecul:[3,13],molecular:[3,13],molybdenum:3,moment:[3,13],momentum:13,mongo:[0,9],mongodataretriev:[6,9],mongodataretrievaltest:10,mongodb:[6,9],monoclin:13,monolay:3,monolith:3,month:3,monti:2,montoya:[0,1,6],montyencod:[0,2],more:[0,2,3,4,5,6,9,13,14,15,17,19],most:[0,3,13,14,18],mostli:3,motif:[0,13],mouseov:17,move:0,mp_decod:9,mpd:[0,6,9],mpdataretriev:[0,4,6,9],mpdataretrievaltest:10,mpds_kei:9,mpdsdataretriev:9,mpdsdataretrievaltest:10,mpid:3,mpr:4,mprester:9,mrdjenovich:3,msg:9,mson:[5,13],msonabl:13,mu_b:3,much:[5,13],multi:[0,13],multi_feature_depth:13,multi_weight:13,multiargs2:14,multicompon:13,multifeatur:[0,14],multiindex:[13,19],multipl:[0,2,3,5,13,14,15,17],multiplefeatur:[0,5,13],multiplefeaturefeatur:14,multipli:13,multiprocess:[0,13],multisteplr:13,multitypefeatur:14,murakoa:0,muraoka:[0,1],must:[9,13,17,19],mutual:13,my_ohv:13,mydataretriev:9,n_0:13,n_bin:[13,17],n_cb:13,n_conv:[13,15],n_el:13,n_epoch:13,n_estim:4,n_ex1_degen:13,n_ex1_norm:13,n_h:15,n_i:13,n_job:[0,4,13],n_max:13,n_nearest:13,n_neighbor:13,n_site:13,n_split:4,n_vb:13,nacl:13,name:[0,2,3,5,9,11,13,14,15,17,19],nan:[0,4,9,11,13,19],nanolamin:3,nanowir:3,nash:3,nat:13,nation:1,nativ:9,natur:[3,13],nax:9,nband:13,nbr_fea:15,nbr_fea_idx:15,nbr_fea_len:15,ncomms9123:13,ndarrai:[13,15,17],ndr:13,nearbi:13,nearest:[5,13,14,19],nearestneighbor:[5,13],nearli:13,nearneighbor:[0,13,19],necessari:[2,13],need:[0,2,9,13],neg:[4,13],neigh_coord:13,neigh_dist:13,neighbor:[3,5,13,14,15,19],nest:19,nested_dict:19,network:[5,13,19],neural:[5,13,19],neutral:13,neutron:13,newli:2,next:[13,17],nice:17,nichola:1,nil:1,nishikawa:[0,1],nist:[1,3,13],nitrid:3,nlp:19,no_latt:13,no_oxi:13,nomin:[5,13],non:[3,9,13,14,19],none:[2,4,9,11,12,13,14,15,17,19],nonequilibrium:3,nonloc:13,nonmet:19,nor:19,norm:[3,5,13],normal:[0,13,17],normalize_s:17,northwestern:1,notat:[9,19],note:[3,9,13,17,19],notebook:[0,4,6,17,19],notestin:3,noth:13,notic:19,novel:3,now:[0,4,6],npj:[3,19],npjcompumat:3,nsite:[2,3,4,13],nth:13,nuclear:[5,13],num:9,num_atom:13,num_electron:3,num_entri:11,num_work:13,number:[0,3,4,5,6,9,11,13,14,15,17],numer:[6,13,14,17,19],numeric_head:[2,12],numpag:3,numpi:[4,13,15],nx1:13,obit:3,object:[0,2,3,5,6,9,13,15,17,19],object_head:[2,12],observ:[3,13],obsolet:[13,14],obtain:[3,6,9,13],occup:[9,13],occupi:[3,13],occur:[13,15],oct:3,octahedr:13,off:[13,17],offici:0,offlin:[4,17],ofm:[0,13],often:3,ohv:13,old:0,oliynyk:3,omega:13,omit:[13,17],onc:2,one:[2,3,5,6,9,13,14,17],ones:13,ong:[1,3,9,19],onli:[0,2,3,9,11,13,17,19],onlin:[6,17,19],onlinelibrari:3,ontario:19,onto:17,oop:0,op_typ:13,open:[2,3,6,7,17,18,19],open_plot:18,oper:[6,13,15,19],opportun:[13,14],oppos:[2,13],ops:[0,13],opsitefingerprint:[5,13],opstructurefingerprint:0,opt:3,optb88vdw:3,optic:3,optim:[0,13],optimum:13,option:[0,2,3,4,9,11,13,15,17,19],opval:13,oqdm:9,oqmd:[3,9],oqmdid:3,orbit:[5,13],orbital_scor:13,orbitalfieldmatrix:[0,5,13],orcid:3,order:[0,3,5,6,13,17],org:[3,9,13,19],organ:3,orient:[3,13,17,19],orig_atom_fea_len:15,origin:[0,2,3,6,9,13,19],orthogon:13,orthorhomb:13,other:[2,3,6,9,13,14,17,19],otherwis:[11,13,17],our:[3,6,7,13],out:[2,3,4,6,13],outcar:9,outdat:0,output:[0,4,5,6,7,9,13,17,18,19],outsid:[2,17],over:[2,3,13,17],overhaul:0,overhead:13,overlai:17,overlaid:17,overlap:[5,13],overrid:[9,13,17],overridden:[13,14],overview:13,overwrit:[13,17],overwrite_data:13,own:[17,19],owner:19,oxi:0,oxid:[0,3,5,11,13,19],oxidationst:[5,13],oxidationstatedependentdata:19,oxidationstatemixin:13,oxidationstatesmixin:19,oxyfluorid:3,oxyfluoronitrid:3,oxygen:3,oxynitrid:3,oxysulfid:3,p011002:3,p_0:13,p_ex1_degen:13,p_ex1_norm:13,p_list:13,p_n:13,p_norm:13,pack:[0,5,13],packag:[0,2,3,6,22],package_data:0,pad:[13,17],page:[3,6,9,13],pages:9,pair:[13,17,19],pairwis:[13,15],pairwise_grdf:13,panda:[0,2,3,9,13,17,19],paper:[0,6,11,13],paradigm:3,parallel:[0,17],parallel_coordin:17,parallelis:13,param:[0,13,17],paramet:[0,3,5,9,13,14,17,19],parameter:13,parcoord:17,parent:19,pari:13,parri:3,pars:[6,13],parse_scalar:9,parseabl:13,part:[3,13],partial:[0,5,13],partialradialdistributionfunct:[5,13],particular:[5,9,13,19],particularli:13,pass:[2,13,14,15,17,19],patch:0,path:[2,3,11,13,15,19],pattern:[3,13],pattern_length:13,paul:[9,13],paw:3,pbar:13,pbe:3,pdf:3,pdo:13,peak:3,pearson:3,pec:3,penal:13,peopl:13,per:[3,4,5,13],percent:3,percentag:13,perfect:4,perform:[0,2,3,5,6,13],period:[3,5,13,19],period_tag:13,pernici:0,perovskit:[3,13],persson:[3,6,9],perturb:[3,13],pervoskit:3,petousi:3,petousis2017:3,petretto2018:3,petretto:3,petretto_dwaraknath_miranda_winston_giantomassi_rignanese_van:3,pf_n:3,pf_p:3,pf_rf:4,pham:13,phase:[0,3,9,13,17],phdo:3,phenomena:3,phi:13,philip:3,phonon:[3,9],phonon_bandstructur:9,phonon_ddb:9,phonon_dielectric_mp:11,phonon_do:9,photoelectrochem:3,photon:3,phy:[3,13,19],physic:[3,6,13,19],physiochem:3,physrevb:[3,13],physrevmateri:[3,13],picnic:[6,17],piezo:3,piezoelectr:3,piezoelectric_tensor:[2,11],pif:9,pii:13,pilania2016:3,pilania:3,ping:[1,3],pip:0,pipelin:[0,6,8,13,22],pixel:17,place:[2,13],plane:3,plata:3,platform:[2,7,9],pleas:[0,6,9,13,15,19],plot:[0,8,18,22],plot_count:17,plot_mod:4,plot_titl:4,plotli:[4,17,18],plotlydict:17,plotlyfig:[0,4,6,17,18],plotlyfigtest:18,plu:9,pmg:9,pmid:3,pml:13,png:17,point:[0,3,5,6,13,17],point_group:3,poisson_ratio:[3,6,17],pol:3,polar:3,poly_electron:[2,3],poly_tot:[2,3],polycrystallin:3,polyhedra:13,polyhedron:13,polynomi:13,pool:[13,15],popul:4,portland:17,poscar:[2,3,11],posit:[3,5,13],possibl:[3,4,5,9,11,13,19],post:[2,7],postprocess:13,pot_ferroelectr:[2,3],potenti:[3,13],powder:[5,13],power:[3,6,13,15],practic:13,prb:13,prdf:[0,5,13],pre:[2,13,18],precheck:[0,13,14],precheck_datafram:[0,13,14],precis:[3,17],predict:[3,6,13,15,19],predictor:3,prefer:[2,9,13,17],prep:2,prep_dataset_for_figshar:2,prepar:6,preprint:19,preprocessor:2,present:[3,6,13,17,19],preserv:19,preset:[0,13],preset_nam:13,pretrain:13,pretrained_nam:13,pretty_formula:4,prevent:[2,13,17],previous:3,primari:[2,13,15,19],primarili:19,primit:[9,13],principl:[3,9],print:[4,9,11,13,17],print_dataset:11,print_descript:11,print_freq:13,print_properties_opt:9,prinz:3,prior:[2,3,13],prmateri:13,probabl:[13,17],problem:[3,6,7],procedur:[2,3],process:[2,3,6,11,13],prod:13,produc:[2,3,13],product:[5,13],profession:6,profit:19,program:9,progress:[0,13],progressbar:0,project:[0,2,3,5,9,11,13,19],promis:3,prone:13,prop:[9,13],proper:[2,13],properli:[0,2,14],properti:[0,2,3,4,5,6,9,13,14,15,17,19],property_nam:19,propertystat:[0,13,15],proportion:17,propos:13,protect:[3,13],protocol:2,prove:3,provid:[2,3,6,9,11,13,14,15,19],proxim:13,pruyn:9,pub:3,publicli:3,publish:[3,9,19],puch:13,pull:[6,7,11],pure:3,purpos:[2,3,9,13,19],put:13,pw91:3,py2:0,py3:0,pycc:0,pyguid:[9,13],pymatgen:[0,3,4,5,7,9,13,14,15,16,18,19,21],pymatgendata:[4,13,19],pymatgentest:[14,16,18,21],pymetgendata:13,pymongo:9,pypi:0,python:[0,2,5,7,13,15,17,19],pytorch:0,qnd:13,qua:3,qualiti:[2,14],quantifi:[5,13],quantil:[15,17],quantit:3,quantiti:[3,6,13],quantum:[3,13],quartil:0,quasi:[3,9],quaternari:[3,13],queri:[0,6,9,11],question:[6,13,19],quick:[7,9,13],quickli:[0,2,13],quit:18,quotient:13,r2bacuo5:13,r_c:13,r_const:13,r_cut:13,r_i:13,r_ij:13,r_j:13,radial:[3,5,13,15],radialdistributionfunct:[5,13],radiat:13,radii:[6,13],radiu:[13,15],radius_ratio:13,rai:[3,13],rainbow:17,rais:13,raman:3,ramprasad:3,randi:3,random:[5,13,15],random_se:[13,15],random_st:4,randomforestregressor:4,randomli:13,rang:[3,5,9,13,15,17],ranganathan:13,rapid:3,rare:3,rate:13,rather:[9,13,14],ratio:[3,13],raw:[3,5,9,13,19],rbf:13,rdbu:17,rdf:[0,5,13],reach:13,reaction:3,read:[13,19],read_excel:2,reader:13,readi:[2,13],readili:[6,9],readthedoc:13,reason:13,receiv:19,recommend:[9,13,17,19],record:[9,19],rectangular:[13,15],recurs:19,red:17,redesign:0,redf:[5,13],reduc:[3,13],redund:13,reed:3,ref:13,refactor:0,refer:[0,3,5,9,11,13,14,19],refin:3,refitt:14,reflect:[13,17],refract:3,refractor:13,refresh:18,refresh_json:18,regard:19,regardless:17,region:13,regress:[13,15,19],regressor:3,regularli:2,rel:[3,5,13,17,19],relat:[3,5,13,19],relax:3,releas:0,relev:[4,6,9,13],remain:[13,19],remark:3,remov:[0,4,9,19],remove_int:9,ren:3,renam:[0,2],render:13,reneaaq1566:3,renorm:0,rep:3,repeat:[3,13],replac:[2,9,13],repo:[0,6,13,15],report:[3,5,13,19],repositori:[3,6,7],repres:[3,4,5,6,9,13,15,17],represent:[0,3,5,9,13,17],reproduc:[3,13,19],request:[6,9,11],requir:[0,2,3,7,9,13,14,17],research:[1,2,3,6,9,19],resembl:[5,13],reset:13,resili:0,resolut:17,resolution_scal:17,resolv:13,resourc:[9,19],resource_typ:9,respect:[3,6,13,17],respons:[3,19],rest:[3,9,17],result:[2,3,6,9,13,14,15,19],retrain:3,retreiv:19,retriev:[0,2,3,4,9,11,13,19],retrieve_aflow:[8,22],retrieve_bas:[8,22],retrieve_citrin:[6,8,22],retrieve_mdf:[8,22],retrieve_mongodb:[8,22],retrieve_mp:[4,6,8,22],retrieve_mpd:[8,22],retrun:13,return_baglen:13,return_eref:13,return_error:13,return_frac:13,return_lumo:11,return_original_on_error:13,return_plot:17,return_test:13,reuss:3,rev:[3,13,19],revamp:0,reveal:3,review:0,rework:0,rf_import:4,rf_regress:4,rgb:17,ricci2017:3,ricci:3,rich:6,richard:[3,19],rickard:3,right:[13,17],rignanes:3,risi:13,rizvi:3,rmse_scor:4,rnstein:3,robust:[13,19],rodriguez:13,role:3,roman:17,room:[3,11],room_temperatur:11,root:13,rotat:13,rough:13,round:4,routin:[6,13],row:[4,6,9,11,13,17],rowchowdhuri:1,royal:3,rugplot:17,rui:[0,1],rule:13,run:[0,2,3,5,7,10,11,13,18,19],runtest:[10,12,14,16,18,21],runtim:[13,14],rupp:13,ryan:3,s0254058411009357:13,s11837:9,s41598:3,s_n:3,s_p:3,saez:13,said:2,salina:13,samantha:3,same:[5,6,7,9,11,13,15,17,19],sami:1,sampl:[0,3,9,13],sampling_resolut:13,san:[1,19],sanchez:13,sandia:1,sandip:13,satisfi:[3,9,13],satur:3,saurabh:1,save:[2,13,17],save_checkpoint_to_dir:13,save_model_to_dir:13,sayan:1,scalar:[9,19],scale:[3,13,17],scale_factor:13,scatter:[3,17],scatter_matrix:17,scatterplot:17,schedul:13,schema:[6,9],schemata:9,scheme:[0,2,13],schladt:3,schmidt:13,schutt:13,sci:[3,6,19],sciadv:3,scienc:[2,3,6,9],sciencemag:3,scientif:[3,19],scikit:[4,6,13,19],scikitlearn:13,scipi:13,scissor:13,scitat:13,scope:13,score:[4,13],screen:3,scroll:[6,13],sdata2017162:3,sdata:3,search:[3,6,9,13,15],second:[2,13,15,17,19],secondary_field:9,section:3,see:[0,2,3,4,6,7,9,11,13,14,15,17,18,19],seebeck:[3,9],seed:[13,15],seen:3,seko:[0,13],select:[2,5,6,13,17,19],self:[2,9,13,14,15,17,19],semi:13,semiconduct:3,semiconductor:[3,13],semisolid:9,send:17,sens:[13,17],sensibl:9,sensit:[3,13],sep:3,separ:[0,2,3,13,15,17],seri:[3,5,13,14,15,17],serial:0,serv:2,servic:[2,9],set:[0,2,3,4,6,9,10,11,12,13,14,16,17,18,19,21],set_argu:17,set_chunks:13,set_n_job:13,set_opt:4,set_param:13,setten:3,setten_gonze_persson_hautier_2018:3,setup:[0,2,7,10,12,14,16,18,21],setup_label:17,setupclass:10,sever:[0,2,3,4,13,17],sg_n:9,sgd:13,sgs:9,shape:[9,13,15],share:13,shear:[3,6],shear_modulu:[3,13],shearabl:3,sheet_nam:2,sheild:6,shell:[5,13],shew:15,shield:3,shortcut:0,should:[0,2,3,9,13,14,15,17,19],show:[9,13,17],show_offline_plot:17,showlegend:17,shown:17,shreya:3,shuffl:[4,13,15],shyam:3,shyue:[1,3],sigma:13,sign:13,signatur:[0,9,13,14,15,19],signific:[5,13],significantli:[3,13],silicid:3,similar:[2,3,5,6,13,17,19],simper:3,simpl:[2,3,6,9,13],simpli:[2,7,17],simul:13,simultan:[13,17],sin:[13,15],sinc:17,sine:[3,13,15],sinecoulombmatrix:[0,5,13],singl:[2,3,13,14,17,19],singlefeatur:14,singlefeaturizermultiarg:14,singlefeaturizermultiargswithprecheck:14,singlefeaturizerwithprecheck:14,singroup:13,site2:13,site:[0,3,6,8,14,19,22],site_dict:13,site_featur:13,site_idx:19,sitecollect:13,sitedo:[0,5,13],siteelementalproperti:[5,13],sitestatsfingerprint:[0,5,13],situat:13,six:2,size:[4,5,13,15,17,19],skew:[0,15],skinner:3,skip:17,sklearn:[0,4,13,19],slab:3,slighli:0,slow:3,slowli:13,sluiter:3,sm_lbs_978:3,small:[2,13],smaller:19,smear:13,smooth:[5,13],smoother:[0,7],smoothli:13,snc:3,snyder:[1,3,6],soap:[0,5,13],soap_kwarg:13,soaplit:13,societ:3,societi:3,softwar:3,solid:[0,3,13,19],solid_angl:13,solut:[0,3,13],some:[0,2,3,6,7,9,13,15,17,18],someon:7,someth:[6,9],sophist:6,sort:[0,9,11,13,15],sort_method:11,sourc:[0,2,3,6,7,9,13,19],source_nam:9,space:[3,13,19],space_group:[2,3],spacegroup:[4,5,13],sparingli:9,spark:3,spars:13,specfi:13,speci:[3,5,13,19],specif:[2,3,5,6,7,13,15,17],specifi:[2,3,4,6,9,11,13,15,17],spectra:3,spectrum:13,speedup:0,sphere:13,spheric:[5,13],spin:[3,13],split:[3,19],springer:[3,9],springermateri:3,sputter:[3,11],sqrt:[4,13],squar:13,squeri:9,srep19375:3,sro:13,srtio3:9,ss_type:13,stabil:[2,3],stabl:[0,3,13,19],stack:[3,17],stackedfeatur:[0,5,13],stackoverflow:19,standalon:13,standard:[2,3,6,9,13,15],start:[13,15,17],stat:[0,4,8,13],state:[0,3,6,9,13,19],static_dict:13,staticmethod:19,statist:[4,5,13,15],stats_area:13,stats_dist:13,stats_vol:13,std:13,std_dev:[4,13,15],steel:[3,11],stefano:3,steinhardt:13,step:[2,13,15],stephen:3,stevanov:19,still:[7,13],stoichiometr:[5,13],stoichiometri:[5,13],storag:2,store:[2,11,13,15,19],store_dataframe_as_json:19,str:[2,4,9,11,13,14,15,17,19],strategi:13,strc:13,strength:[3,11,13],strict:9,string:[0,3,5,9,13,14,15,17,19],string_composit:13,string_of_dataset_nam:2,strip:13,stronger:13,strongest:3,strongli:3,strtocomposit:[5,13],struc:13,struct:[3,9,13],struct_typ:13,structur:[0,2,3,8,9,11,14,15,19,22],structural_st:13,structuralheterogen:[5,13],structure_:13,structure_oxid:13,structure_to_oxidstructur:13,structurecomposit:[5,13],structurefeaturestest:14,structuretocomposit:[5,13],structuretoistructur:[5,13],structuretooxidstructur:[5,13],strucutr:3,stuck:6,studi:[3,19],style:[0,6,9,13,17],styleguid:[9,13],sub:13,sub_polyhedra:13,subclass:[0,9,13,14],submit:6,submodul:[8,22],subpackag:22,subset:[2,11],subshel:13,substitu:6,substitut:[3,13],subtract:13,success:3,successfulli:13,suffici:9,suffix:19,suggest:[3,5,9,13],suit:[2,13],suitabl:19,sum:[3,13,17],sum_n:13,sum_of_3:17,summari:[6,13],summat:13,sun:3,sup:13,supercel:[3,13],superconduct:3,superhard:3,suppl:3,supplementari:3,suppli:13,support:[0,2,9,13,17,19],sure:[7,18],surround:13,survei:3,susan:3,suspect_valu:3,sybrand:3,symbol:[3,4,13,17],symm:[13,15],symm_weight:13,symmetr:[3,13,15],symmetri:[0,5,13],sympi:[7,13],syntax:[6,17],synthesi:3,system:[3,5,7,11,13,17],t_m:13,t_n:13,t_p:13,tabl:[0,3,6,13,19],tabul:19,tag:[9,13],tailor:3,tak:13,take:[0,2,3,6,9,13,15,19],taken:[3,13,17,19],takeuchi:19,tandfonlin:13,tanja:3,target:[3,4,5,9,11,13,15,19],target_col_id:13,target_column:13,target_gap:13,target_motif:13,task:[13,15],tavazza:3,taylor:3,tbmbj:3,teardown:[14,21],tech:13,techniqu:[3,17,19],technolog:3,tehrani:3,tell:6,tellurid:3,temp:17,temperatur:[3,11,13],tensil:3,tensor:[3,15],tent:13,term:[3,5,13],termin:7,ternari:[0,3,13],tessel:[5,13],test:[0,3,4,8,9,11,13,15,17,19],test_af:14,test_ap:14,test_appropriate_kwarg:16,test_atom_custom_array_initi:16,test_atomic_orbit:14,test_averagebondangl:14,test_averagebondlength:14,test_avg_dev:16,test_band_cent:14,test_bandfeatur:14,test_bandstructur:[8,13],test_bar:18,test_bas:[8,13],test_bessel:16,test_bob:14,test_boltztrap_mp:12,test_bondfract:14,test_bop:14,test_branchpointenergi:14,test_brgoch_superhard_train:12,test_cach:[8,14,19],test_castelli_perovskit:12,test_cation_properti:14,test_cgcnn:[8,13,15],test_cgcnn_featur:14,test_chemenv_site_fingerprint:14,test_chemicalsro:14,test_cifdatawrapp:16,test_citrine_thermal_conduct:12,test_cleaned_project:10,test_cn:14,test_cohesive_energi:14,test_composit:[8,13],test_composition_featur:14,test_composition_to_oxidcomposit:[14,21],test_composition_to_structurefrommp:14,test_convenience_load:[8,11],test_convers:[8,13,19],test_conversion_multiindex:14,test_conversion_multiindex_dynam:14,test_conversion_overwrit:14,test_cosin:16,test_coulomb_matrix:14,test_crystal_graph_convnet_wrapp:16,test_crystal_nn_fingerprint:14,test_crystal_site_fingerprint:14,test_data:[8,19],test_datafram:14,test_dataset:[2,8,11],test_dataset_retriev:[8,11],test_density_featur:14,test_dict_to_object:[14,21],test_dielectric_const:[2,12],test_dimension:14,test_do:[8,13],test_dopingfermi:14,test_dosasymmetri:14,test_dosfeatur:14,test_double_perovskites_gap:12,test_double_perovskites_gap_lumo:12,test_elastic_tensor_2015:12,test_elec_affin:14,test_elem:14,test_elem_deml:14,test_elem_matmin:14,test_elem_matscholar_el:14,test_elem_megnet_el:14,test_en_diff:14,test_ewald:14,test_ewald_sit:14,test_expt_formation_enthalpi:12,test_expt_gap:12,test_featur:14,test_featurize_label:14,test_featurize_mani:14,test_fere_corr:14,test_fetch_external_dataset:12,test_fitt:14,test_flatten_dict:[8,19],test_flatten_nested_dict:21,test_flla:12,test_fract:14,test_func:[2,12],test_funct:[8,13],test_gaussian:16,test_gaussiansymmfunc:14,test_geom_std_dev:16,test_get_available_dataset:12,test_get_cgcnn_data:16,test_get_data:[10,21],test_get_data_hom:12,test_get_datafram:10,test_get_dataframe_by_queri:10,test_get_dataset_attribut:12,test_get_dataset_cit:12,test_get_dataset_column:12,test_get_dataset_column_descript:12,test_get_dataset_descript:12,test_get_dataset_num_entri:12,test_get_dataset_refer:12,test_get_file_sha256_hash:12,test_get_oxid:21,test_get_properti:21,test_glass_binari:12,test_glass_binary_v2:12,test_glass_ternary_hipt:12,test_glass_ternary_landolt:12,test_global_symmetri:14,test_globalinstabilityindex:14,test_grdf:[8,13,14,15],test_heatmap_bas:18,test_heatmap_df:18,test_helper_funct:14,test_heusler_magnet:12,test_histogram:[16,18],test_holder_mean:16,test_hybrid:14,test_ignore_error:14,test_indic:14,test_inplac:14,test_io:[8,19],test_ion:14,test_is_ion:14,test_jarvis_dft_2d:12,test_jarvis_dft_3d:12,test_jarvis_ml_dft_train:12,test_jarviscfid:14,test_json_to_object:[14,21],test_kurtosi:16,test_load_class:16,test_load_dataframe_from_json:21,test_load_dataset:12,test_load_dataset_dict:12,test_local_prop_diff:14,test_m2ax:12,test_make_datafram:10,test_matrix:14,test_maximum:16,test_mean:16,test_miedema_al:14,test_miedema_ss:14,test_min_relative_dist:14,test_minimum:16,test_mod:16,test_mp_al:12,test_mp_nostruct:12,test_multi_featur:14,test_multifeature_no_zero_index:14,test_multifeatures_multiarg:14,test_multiindex_in_multifeatur:14,test_multiindex_inplac:14,test_multiindex_return:14,test_multipl:14,test_multiple_items_in_list:10,test_multiprocessing_df:14,test_multitype_multifeat:14,test_off_center_cscl:14,test_op_site_fingerprint:14,test_orbital_field_matrix:14,test_ordering_param:14,test_oxidation_st:14,test_packing_effici:14,test_parallel_coordin:18,test_phonon_dielectric_mp:12,test_piezoelectric_tensor:12,test_plot:[8,17],test_prdf:14,test_precheck:14,test_quantil:16,test_rang:16,test_rdf_and_peak:14,test_read_dataframe_from_fil:12,test_redf:14,test_remove_int:10,test_retrieve_aflow:[8,9],test_retrieve_citrin:[8,9],test_retrieve_mdf:[8,9],test_retrieve_mongodb:[8,9],test_retrieve_mp:[8,9],test_retrieve_mpd:[8,9],test_scatter_matrix:18,test_simple_cub:14,test_sin:16,test_sine_coulomb_matrix:14,test_sit:[8,13],test_site_elem_prop:14,test_sitedo:14,test_sitestatsfingerprint:14,test_siz:13,test_skew:16,test_soap:14,test_stacked_featur:14,test_stat:[8,13,15],test_std_dev:16,test_steel_strength:12,test_stoich:14,test_store_dataframe_as_json:21,test_str_to_composit:[14,21],test_structur:[8,13],test_structure_to_composit:[14,21],test_structure_to_oxidstructur:[14,21],test_tm_fract:14,test_to_istructur:[14,21],test_triangl:18,test_util:[8,11],test_val:14,test_valid_answ:10,test_validate_dataset:12,test_violin:18,test_voronoifingerprint:14,test_ward_prb_2017_efftcn:14,test_ward_prb_2017_lpd:14,test_ward_prb_2017_strhet:14,test_wolverton_oxid:12,test_xi:18,test_xrd_powderpattern:14,test_yang:14,testbaseclass:14,testcach:21,testcas:[2,10,12,14,16,21],testcgcnnwrapp:16,testconvers:[14,21],testdemldata:21,testfunctionfeatur:14,testiucrbondvalencedata:21,testmagpiedata:21,testmatscholardata:21,testmegnetdata:21,testmixingenthalpi:21,testpropertystat:16,testpymatgendata:21,tetragon:[3,13],tetrahedr:13,tetrahedron:13,text:[0,4,17],textendash:3,textperiodcent:3,textsiz:4,than:[2,3,9,13,14,17,19],thei:[2,3,6,9,13,17,18],them:[0,3,6,9,13,15],themselv:13,theoret:3,theori:[3,5,9,13,19],therefor:3,thermal:[3,11],thermochemistri:[5,13],thermodynam:[3,13],thermoelectr:3,thi:[0,2,3,4,5,6,9,13,14,15,17,18,19],thing:6,third:17,thoma:3,thompson:[0,1],thoroughli:2,those:[9,13,15,19],though:17,thousand:[3,13,14],thr:13,thread:13,three:[3,13],threshold:13,through:[1,3,6,13,19],throughput:3,throughput_dens:3,throughput_dft_calculations_of_formation_energy_stability_and_oxygen_vacancy_formation_energy_of_abo3_perovskit:3,thrown:13,thu:[3,13],thumb:13,thygesen:3,tian:1,tick:17,ticket:7,ticksiz:[4,17],tild:1,time:[3,4,5,6,9,13,17],tip:0,titl:[3,9,17],tmetalfract:[5,13],to_dict:19,to_json:13,todai:3,todo:[13,19],toher:3,token:13,toler:13,tolist:17,too:13,tool:[0,2,4,9,13],toolkit:6,top:[13,17],topolog:13,torch:[13,15],total:[3,13,19],touch:13,tour:6,toward:9,trace:17,traceback:13,track:6,train:[2,3,4,5,6,11,13,14,19],train_siz:13,training_data:13,tran:19,transfer:[9,19],transform:[6,9,13,19],transformermixin:[0,13,19],transit:[3,5,13],translat:13,transpar:3,transport:3,travi:3,treat:13,trial:13,triangl:[0,17],triclin:13,trig:13,trigon:13,trim:0,triplet:13,trivial:13,troubl:7,truncat:13,truth:[13,14],try_get_prop_by_material_id:9,tsai:3,tsv:0,tueck:9,tunabl:13,tune:17,tupl:[2,9,11,13,14,17,19],turn:[0,2,6,17,19],tutori:6,twice:13,two:[0,2,3,9,13,15,17],two_theta:13,two_theta_rang:13,txie:13,txt:2,type:[0,2,3,6,7,9,13,14,15,17,19],typic:2,typo:0,uberuaga:3,ubiquit:3,ultim:[3,13],ultraincompress:3,umut:3,unari:13,under:[6,13],underli:[2,9],underlin:13,underscor:[0,13],understand:[3,6,13,17],underwai:3,unifi:[6,13],uniform:13,union:19,uniqu:[2,9,13,17],unique_composit:11,unit:[0,2,3,9,13],unitless:3,unittest:[2,10,12,14,16,21],univers:[2,3,19],universal_dataset_check:[2,12],unless:13,unlik:[13,14],unmatch:13,unoccupi:[3,13],unreli:13,unreport:3,unstabl:4,unsupport:0,unsur:9,unsymmetr:3,unus:[0,13,19],unwant:19,unwind:9,unwind_arrai:[9,19],updat:[0,13,14,17],upgrad:[0,7],upon:17,upper:[3,9],upto:13,url:[2,3,9],usabl:[0,2,6],usag:9,use:[0,2,3,4,6,9,13,14,15,17,18,19],use_adf:13,use_cel:13,use_chem:13,use_chg:13,use_colorscal:17,use_common_oxi_st:19,use_ddf:13,use_nn:13,use_rdf:13,use_symm_weight:13,use_weight:13,used:[0,2,3,4,6,9,13,15,17,19],useful:[6,13,17],user:[2,6,7,9,13,19],usernam:17,uses:[2,13,17,19],using:[0,2,3,4,5,7,9,13,15,17,19],usnistgov:13,util:[0,2,6,8,13,14,18,22],utilstest:12,v_i:13,v_max:3,vacanc:3,vacuum:3,val:13,val_a:9,val_b:9,val_siz:13,valenc:[0,3,5,13,19],valence_attribut:13,valence_electron:13,valenceionicradiusevalu:13,valenceorbit:[5,13],valid:[3,4,9,13,17,19],valid_element_list:19,valu:[0,3,4,6,9,11,13,15,17,18,19],van:3,vari:13,variabl:[3,4,9,11,13,15,17],varianc:[5,13],variant:[5,13],variat:13,varieti:[3,6],variou:[0,3,6,9,13],vasp:3,vast:3,vbm:[0,3,13],vbm_:13,vbm_p:13,vbm_score:13,vbm_score_i:13,vbm_score_tot:13,vbm_sp:13,vector:[3,5,13,15,19],veri:13,verifi:11,verlag:3,version:[0,2,7,11,13],vertic:17,via:[3,5,6,9,13,14],vibrat:3,view:4,villar:9,violin:17,viridi:17,visual:[6,17],voight:3,volt:3,volum:[2,3,4,5,13,15,17],von:3,voronoi:[0,5,13],voronoifingerprint:[0,5,13],voronoinn:13,vpa:[3,4,13],vrh:3,w_n:13,waal:3,wagner:[0,1],wai:[2,3,6,7,9,13,15,19],walk:19,wang:[0,1,3,6],want:[4,6,13,18],ward2016:3,ward:[0,1,3,6,13,14,19],wardlt:13,warm:[13,17],warm_start:13,warm_start_fil:13,warm_start_latest:13,warn:[4,13,14],waroqui:[0,1],warrant:19,warren:13,warschkow:3,water:3,wavelength:13,web:9,websit:3,wei:3,weigh:13,weight:[3,13,15],weight_decai:13,well:[2,3,6,13],were:[3,19],what:[2,9,11,13,17],when:[2,3,11,13,14,15,17,19],where:[2,3,6,9,11,13,15],wherea:13,wheter:15,whether:[2,3,9,11,13,14,15,17,19],which:[2,3,6,9,13,14,15,17,19],white:17,who:[3,13],whose:13,wide:6,wider:3,width:[2,3,4,13,15,17],wigner:13,wilei:3,william:[0,1,3],willighagen:13,window:[5,7,13,15],winston:[1,3],within:[2,3,6,11,13,19],without:[3,13,19],wolverton:[3,11,19],wolverton_oxid:2,word:[9,19],work:[0,2,3,6,9,13,14,15,17],worker:13,workflow:6,worth:13,worthwhil:13,would:[2,6,13,15],wrap:[6,9,13,15],wrapper:[13,15],write:[2,13,19],written:[2,13],wrote:13,wrt:3,www:[3,13,19],x_col:4,x_label:17,x_nq:17,x_prop:17,x_scale:17,x_t:13,x_titl:[4,6,17],xavier:3,xbm_character_i:13,xbm_hybrid:13,xbm_location_i:13,xbm_score_i:13,xbm_specie_i:13,xfeatur:13,xie:[0,1],xrd:13,xrdcalcul:13,xrdpowderpattern:[0,5,13],xtal:[5,13],xy_lin:4,xy_pair:17,xy_param:4,xy_plot:[4,17],y_col:4,y_label:17,y_nq:17,y_pred:4,y_scale:17,y_titl:[4,6,17],y_true:4,yaml:0,yang:[0,5,13],yangsolidsolut:[0,5,13],year:3,yet:3,yield:[3,13],yip:9,ylgnbu:17,ylorrd:17,you:[2,3,4,5,6,7,9,13,15,18],your:[4,6,7,9,13,17],your_dataset_file_nam:2,your_preprocessor:2,yourself:13,z_i:13,z_j:13,zero:[3,13],zero_op:13,zeshan:3,zeta:13,zetas_g4:13,zhang:[5,13],zhuo:3,zimmermann:[0,1,6],zone:13,zwaag:3},titles:["MatMiner Changelog","MatMiner Contributors","Guide to adding datasets to matminer","Datasets Available in Matminer","Predicting bulk moduli with matminer","Table of Featurizers","matminer (Materials Data Mining)","Installing matminer","matminer package","matminer.data_retrieval package","matminer.data_retrieval.tests package","matminer.datasets package","matminer.datasets.tests package","matminer.featurizers package","matminer.featurizers.tests package","matminer.featurizers.utils package","matminer.featurizers.utils.tests package","matminer.figrecipes package","matminer.figrecipes.tests package","matminer.utils package","matminer.utils.data_files package","matminer.utils.tests package","matminer"],titleterms:{"class":5,"function":[5,13],"import":4,"long":2,Use:4,access:6,add:4,adding:2,analysi:6,arrai:6,automat:4,avail:3,band:6,bandstructur:[5,13],base:[5,12,13],benchmark:6,biggest:6,boltztrap_mp:3,brgoch_superhard_train:3,bulk:4,cach:19,calcul:[4,5],castelli_perovskit:3,cgcnn:15,changelog:[0,6],chicago:1,cite:6,citrin:6,citrine_thermal_conduct:3,code:[2,6],composit:[5,6,13],content:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],contribut:6,contributor:1,convenience_load:11,convers:[5,13,19],crystal:5,data:[4,6,19],data_fil:20,data_retriev:[9,10],databas:6,datafram:[4,6],dataset:[2,3,6,11,12],dataset_retriev:11,decor:6,deml_elementdata:20,densiti:5,deprec:13,deriv:5,descriptor:[4,6],determin:4,develop:7,dielectric_const:3,document:6,dos:[5,13],double_perovskites_gap:3,double_perovskites_gap_lumo:3,either:6,elastic_tensor_2015:3,electron:5,ever:6,exampl:6,expand:5,exploratori:6,expt_formation_enthalpi:3,expt_gap:3,featur:[4,5,6,13,14,15,16],figrecip:[4,6,17,18],file:2,fit:4,flatten_dict:19,flla:3,follow:4,forest:4,fork:2,format:6,from:[4,5,6],gener:5,get:4,github:2,glass_binari:3,glass_binary_v2:3,glass_ternary_hipt:3,glass_ternary_landolt:3,grdf:15,group:1,guid:2,hack:1,heusler_magnet:3,host:2,individu:5,instal:[6,7],interpret:6,jarvis_dft_2d:3,jarvis_dft_3d:3,jarvis_ml_dft_train:3,kernel:19,lbnl:1,leav:6,linear:4,load:2,m2ax:3,made:6,make:2,materi:[1,4,5,6],matmin:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22],meta:5,metadata:2,mine:4,mode:7,model:4,modul:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],moduli:4,most:4,mp_all:3,mp_nostruct:3,obtain:4,other:[1,5],our:4,overview:6,packag:[8,9,10,11,12,13,14,15,16,17,18,19,20,21],panda:[4,6],parent:5,persson:1,phonon_dielectric_mp:3,piezoelectric_tensor:3,pip:7,pipelin:19,plot:[4,6,17],plotli:6,preambl:4,predict:4,prepar:2,preprocess:2,project:[4,6],pull:2,python:6,random:4,readi:6,regress:4,repositori:2,request:2,result:4,retriev:6,retrieve_aflow:9,retrieve_bas:9,retrieve_citrin:9,retrieve_mdf:9,retrieve_mongodb:9,retrieve_mp:9,retrieve_mpd:9,rmse:4,script:2,set:5,similar:4,site:[5,13],stat:15,state:5,steel_strength:3,step:4,structur:[5,6,13],submodul:[9,10,11,12,13,14,15,16,17,18,19,20,21],subpackag:[8,9,11,13,15,17,19],support:6,tabl:5,term:2,test:[2,6,10,12,14,16,18,21],test_bandstructur:14,test_bas:14,test_cach:21,test_cgcnn:16,test_composit:14,test_convenience_load:12,test_convers:[14,21],test_data:21,test_dataset:12,test_dataset_retriev:12,test_do:14,test_flatten_dict:21,test_funct:14,test_grdf:16,test_io:21,test_plot:18,test_retrieve_aflow:10,test_retrieve_citrin:10,test_retrieve_mdf:10,test_retrieve_mongodb:10,test_retrieve_mp:10,test_retrieve_mpd:10,test_sit:14,test_stat:16,test_structur:14,test_util:12,tip:7,tool:6,univers:1,updat:[2,7],upload:2,using:6,util:[5,11,15,16,19,20,21],via:7,what:4,without:6,wolverton_oxid:3,your:2}}) \ No newline at end of file diff --git a/docs_rst/changelog.rst b/docs_rst/changelog.rst index 15465df7b..e056043b0 100644 --- a/docs_rst/changelog.rst +++ b/docs_rst/changelog.rst @@ -5,6 +5,13 @@ matminer Changelog ================== +**v0.5.7** + +* remove SOAP normalization flag (K. Murakoa) +* fix precheck - Miedema and YangSolidSolution (Q. Wang) +* improvements to Miedema - default structure types, docs (Q. Wang) +* fix CGCNN optimizer (Q. Wang) + **v0.5.6** * add Global Instability Index featurizer (N. Wagner) diff --git a/matminer/__init__.py b/matminer/__init__.py index 1fc9997c6..0c10c2230 100644 --- a/matminer/__init__.py +++ b/matminer/__init__.py @@ -1,3 +1,3 @@ -__version__ = '0.5.6' +__version__ = '0.5.7' from matminer.figrecipes.plot import PlotlyFig diff --git a/setup.py b/setup.py index ccab75b64..200419b39 100644 --- a/setup.py +++ b/setup.py @@ -22,7 +22,7 @@ if __name__ == "__main__": setup( name='matminer', - version='0.5.6', + version='0.5.7', description='matminer is a library that contains tools for data ' 'mining in Materials Science', long_description=open(os.path.join(module_dir, 'README.md')).read(),