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  1. mir-group/nequip mir-group/nequip Public

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

    Python 687 147

  2. mir-group/allegro mir-group/allegro Public

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

    Python 373 50

  3. profess-dev/profess-ad profess-dev/profess-ad Public

    PyTorch-based auto-differentiable orbital-free density functional theory package

    Python 12

  4. gpp-torch gpp-torch Public

    A mini project exploring sparse Gaussian process regression implementations in PyTorch

    Python