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

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

   Python 921 212

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

   Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

   Python 486 74

3. mir-group/pair_nequip_allegro mir-group/pair_nequip_allegro Public

   LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials

   C++ 65 12

4. mir-group/allegro-pol mir-group/allegro-pol Public

   Allegro-pol extends the Allegro architecture to model the electric response of materials

   Python 38 2

5. mir-group/nequip-nac mir-group/nequip-nac Public

   NequIP-NAC extends the NequIP architecture to perform nonadiabatic molecular dynamics.

   Python 3

6. profess-dev/profess-ad profess-dev/profess-ad Public

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

   Python 12