liudfgoo's repositories
cp2kdata
cp2k postprocessing tools
Language:PythonLGPL-3.0000
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Language:PythonMIT000
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Language:PythonNOASSERTION000
Neural-Network-Models-for-chemistry
A collection for Nerual Network Models for chemistry
000
SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
Language:PythonMIT000