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Achievement: Pair ExtraordinaireAchievement: Pull Sharkx2
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sudarshanv01/README.md
  • catchemi (link): A tool to compute energies from the Newns-Anderson model along with different orthogonalization schemes. See this paper for more details on the implementation and this paper for an application to single-atom alloys.
  • coeffnet (link): Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network. See this paper for details on implementation.
  • catmap (link): Implementation of the numbers-solver for solving a steady-state micro-kinetic model. See this paper for details about the implementation.
  • tpd-analyse (link): Implementation of a tool to analyse TPD spectra. See this paper for details about the implementation.
  • aiida-ase(link): AiiDA plugin for ASE.

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  1. catchemi catchemi Public

    Implements the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term

    Python 3 1

  2. coeffnet coeffnet Public

    Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.

    Python 4

  3. catmap catmap Public

    Forked from SUNCAT-Center/catmap

    Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

    Python

  4. tpd-analyse tpd-analyse Public

    First order Temperature Programmed Desorption analysis package

    Python 3 3

  5. aiida-ase aiida-ase Public

    Forked from aiidaplugins/aiida-ase

    AiiDA plugin for ASE

    Python

  6. vasp-dev/py4vasp vasp-dev/py4vasp Public

    Python interface for VASP

    Python 72 20