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  1. cp2k/cp2k cp2k/cp2k Public

    Quantum chemistry and solid state physics software package

    Fortran 1.2k 491

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

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

    Python 493 75

  3. ChengUCB/NequIP-LES ChengUCB/NequIP-LES Public

    LES extension package for NequIP

    Python 18 5