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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 813 179

  2. allegro allegro Public

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

    Python 436 69

  3. flare flare Public

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

    Python 338 78

  4. pair_nequip_allegro pair_nequip_allegro Public

    LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

    C++ 55 11

  5. pair_nequip pair_nequip Public

    Deprecated - see `pair_nequip_allegro`

    C++ 44 13

  6. flare_pp flare_pp Public

    A many-body extension of the FLARE code.

    C++ 37 7

Repositories

Showing 10 of 32 repositories
  • 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 13 GPL-3.0 2 0 3 Updated Oct 31, 2025
  • nequip Public

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

    mir-group/nequip’s past year of commit activity
    Python 813 MIT 179 6 2 Updated Oct 30, 2025
  • labutil Public Forked from bkoz37/labutil

    Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling

    mir-group/labutil’s past year of commit activity
    Python 0 MIT 11 0 0 Updated Oct 7, 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++ 55 MIT 11 6 0 Updated Sep 19, 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 338 MIT 78 31 2 Updated Sep 8, 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 436 MIT 69 5 0 Updated Sep 7, 2025
  • nequip-extension-template Public template

    This repo serves as a minimal template for `nequip` extension packages.

    mir-group/nequip-extension-template’s past year of commit activity
    Python 3 0 0 0 Updated Aug 29, 2025
  • mir-group/nequip-tutorial’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Aug 25, 2025
  • allegro-pol Public
    mir-group/allegro-pol’s past year of commit activity
    Python 27 MIT 2 5 0 Updated Jul 8, 2025
  • nequip-input-files Public

    Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. arXiv preprint arXiv:2101.03164.

    mir-group/nequip-input-files’s past year of commit activity
    13 1 1 0 Updated Jul 3, 2025

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