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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 565 126

  2. allegro allegro Public

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

    Python 300 45

  3. flare flare Public

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

    Python 277 64

  4. phoebe phoebe Public

    A high-performance framework for solving phonon and electron Boltzmann equations

    C++ 78 18

  5. pair_nequip pair_nequip Public

    C++ 37 13

  6. flare_pp flare_pp Public

    A many-body extension of the FLARE code.

    C++ 35 6

Repositories

Showing 10 of 28 repositories
  • nequip Public

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

    mir-group/nequip’s past year of commit activity
    Python 565 MIT 126 24 5 Updated Jul 16, 2024
  • phoebe Public

    A high-performance framework for solving phonon and electron Boltzmann equations

    mir-group/phoebe’s past year of commit activity
    C++ 78 MIT 18 17 (6 issues need help) 1 Updated Jul 4, 2024
  • 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 300 MIT 45 18 0 Updated Jul 1, 2024
  • phoebe-quantum-espresso Public Forked from QEF/q-e

    Mirror of the Quantum ESPRESSO repository

    mir-group/phoebe-quantum-espresso’s past year of commit activity
    Fortran 0 GPL-2.0 277 0 0 Updated Jun 28, 2024
  • flare Public

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

    mir-group/flare’s past year of commit activity
    Python 277 MIT 64 32 6 Updated Jun 11, 2024
  • pair_nequip Public
    mir-group/pair_nequip’s past year of commit activity
    C++ 37 MIT 13 8 0 Updated Jun 5, 2024
  • pair_allegro Public

    LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

    mir-group/pair_allegro’s past year of commit activity
    C++ 33 MIT 8 8 1 Updated Jun 5, 2024
  • CiderPressLite Public

    "alpha" release of 2023 CIDER functionals, with interfaces to PySCF and GPAW

    mir-group/CiderPressLite’s past year of commit activity
    Python 4 GPL-3.0 1 0 0 Updated May 10, 2024
  • CiderPress2022 Public

    Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations

    mir-group/CiderPress2022’s past year of commit activity
    Python 9 MIT 4 1 0 Updated Mar 5, 2024
  • nequip-example-extension Public

    Example of how to implement an extension package to the `nequip` framework with custom loss terms, model components, etc.

    mir-group/nequip-example-extension’s past year of commit activity
    Python 5 MIT 1 0 0 Updated Oct 27, 2023
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