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  1. torchmd/torchmd-net torchmd/torchmd-net Public

    Training neural network potentials

    Python 325 73

  2. openmm/openmm-torch openmm/openmm-torch Public

    OpenMM plugin to define forces with neural networks

    C++ 180 23

  3. openmm/NNPOps openmm/NNPOps Public

    High-performance operations for neural network potentials

    C++ 81 17

  4. openmm/openmm-org openmm/openmm-org Public

    Content of https://openmm.org

    Vue 4 11

  5. Acellera/htmd Acellera/htmd Public

    HTMD: Programming Environment for Molecular Discovery

    Rich Text Format 254 58

  6. psi4/psi4 psi4/psi4 Public

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 961 442