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1. mace mace Public

   Forked from ACEsuit/mace

   MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

   Python

2. Neural-Network-Models-for-chemistry Neural-Network-Models-for-chemistry Public

   Forked from Eipgen/Neural-Network-Models-for-Chemistry

   A collection for Nerual Network Models for chemistry

3. SpookyNet SpookyNet Public

   Forked from OUnke/SpookyNet

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

   Python

4. cp2kdata cp2kdata Public

   Forked from robinzyb/cp2kdata

   cp2k postprocessing tools

   Python

5. deepchem deepchem Public

   Forked from deepchem/deepchem

   Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

   Python