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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 618 137

  2. allegro allegro Public

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

    Python 334 45

  3. flare flare Public

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

    Python 291 69

  4. phoebe phoebe Public

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

    C++ 84 19

  5. pair_nequip pair_nequip Public

    C++ 41 12

  6. flare_pp flare_pp Public

    A many-body extension of the FLARE code.

    C++ 35 7

Repositories

Showing 10 of 30 repositories
  • flare Public

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

    mir-group/flare’s past year of commit activity
    Python 291 MIT 69 24 0 Updated Oct 27, 2024
  • nequip Public

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

    mir-group/nequip’s past year of commit activity
    Python 618 MIT 137 22 3 Updated Oct 25, 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 334 MIT 45 23 0 Updated Oct 25, 2024
  • phoebe Public

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

    mir-group/phoebe’s past year of commit activity
    C++ 84 MIT 19 20 (2 issues need help) 2 Updated Oct 24, 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++ 35 MIT 8 14 1 Updated Oct 21, 2024
  • 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 5 GPL-3.0 2 0 0 Updated Oct 20, 2024
  • orchard Public

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

    mir-group/orchard’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Sep 19, 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 5 GPL-3.0 1 0 0 Updated Aug 15, 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-2.0 283 0 0 Updated Jun 28, 2024
  • pair_nequip Public
    mir-group/pair_nequip’s past year of commit activity
    C++ 41 MIT 12 11 0 Updated Jun 5, 2024
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