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  1. SpookyNet SpookyNet Public

    Forked from OUnke/SpookyNet

    Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"

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    Forked from atomistic-machine-learning/SchNet

    SchNet - a deep learning architecture for quantum chemistry

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    Forked from lanl/PYSEQM

    an interface to semi-empirical quantum chemistry methods implemented with pytorch

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  4. torchmd-net torchmd-net Public

    Forked from torchmd/torchmd-net

    Neural network potentials based on graph neural networks and equivariant transformers

    Python