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MIR@Harvard

Materials Intelligence Group @ Harvard University

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  1. nequip nequip Public

    NequIP is a code for building E(3)-equivariant interatomic potentials

    Python 729 158

  2. allegro allegro Public

    Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

    Python 396 55

  3. flare flare Public

    An open-source Python package for creating fast and accurate interatomic potentials.

    Python 325 71

  4. pair_nequip pair_nequip Public

    Deprecated - see `pair_nequip_allegro`

    C++ 43 13

  5. pair_nequip_allegro pair_nequip_allegro Public

    LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

    C++ 41 9

  6. flare_pp flare_pp Public

    A many-body extension of the FLARE code.

    C++ 37 7

Repositories

Showing 10 of 31 repositories
  • nequip Public

    NequIP is a code for building E(3)-equivariant interatomic potentials

    mir-group/nequip’s past year of commit activity
    Python 729 MIT 158 5 2 Updated May 20, 2025
  • allegro Public

    Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

    mir-group/allegro’s past year of commit activity
    Python 396 MIT 55 4 0 Updated May 18, 2025
  • pair_nequip_allegro Public

    LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

    mir-group/pair_nequip_allegro’s past year of commit activity
    C++ 41 MIT 9 6 0 Updated May 16, 2025
  • CiderPress Public

    A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework

    mir-group/CiderPress’s past year of commit activity
    Python 12 GPL-3.0 2 0 1 Updated May 15, 2025
  • mir-group/nequip-gh-actions’s past year of commit activity
    0 0 0 0 Updated May 1, 2025
  • pair_nequip Public

    Deprecated - see `pair_nequip_allegro`

    mir-group/pair_nequip’s past year of commit activity
    C++ 43 MIT 13 13 0 Updated Apr 25, 2025
  • mir-group/nequip-tutorial’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Apr 24, 2025
  • orchard Public

    Fireworks-based workflow management for using and benchmarking ML/CIDER XC functionals.

    mir-group/orchard’s past year of commit activity
    Python 1 GPL-3.0 1 0 2 Updated Apr 18, 2025
  • allegro-pol Public
    mir-group/allegro-pol’s past year of commit activity
    Python 21 MIT 0 1 0 Updated Apr 9, 2025
  • flare Public

    An open-source Python package for creating fast and accurate interatomic potentials.

    mir-group/flare’s past year of commit activity
    Python 325 MIT 71 30 2 Updated Mar 30, 2025

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