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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 876 202

  2. allegro allegro Public

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

    Python 467 73

  3. flare flare Public

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

    Python 346 78

  4. pair_nequip_allegro pair_nequip_allegro Public

    LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

    C++ 61 11

  5. pair_nequip pair_nequip Public

    Deprecated - see `pair_nequip_allegro`

    C++ 44 14

  6. flare_pp flare_pp Public

    A many-body extension of the FLARE code.

    C++ 38 7

Repositories

Showing 10 of 34 repositories
  • 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++ 61 MIT 11 9 0 Updated Mar 11, 2026
  • allegro-pol Public

    NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials

    mir-group/allegro-pol’s past year of commit activity
    Python 34 MIT 2 1 0 Updated Mar 11, 2026
  • mir-group/nequip-tutorial’s past year of commit activity
    Jupyter Notebook 2 MIT 2 0 0 Updated Mar 9, 2026
  • 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 467 MIT 73 1 0 Updated Mar 4, 2026
  • nequip Public

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

    mir-group/nequip’s past year of commit activity
    Python 876 MIT 202 3 0 Updated Mar 4, 2026
  • nequip-nac Public
    mir-group/nequip-nac’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Mar 2, 2026
  • nequip-benchmark-run Public

    Resources for running NequIP foundation models with LAMMPS on Perlmutter

    mir-group/nequip-benchmark-run’s past year of commit activity
    Shell 0 1 0 1 Updated Feb 20, 2026
  • flare Public

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

    mir-group/flare’s past year of commit activity
    Python 346 MIT 78 32 3 Updated Feb 6, 2026
  • mir-group/nequip-gh-actions’s past year of commit activity
    0 0 0 0 Updated Jan 30, 2026
  • mir-group/FLARE-Tutorials’s past year of commit activity
    Jupyter Notebook 0 3 0 0 Updated Jan 30, 2026

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