Pinned Repositories
PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
SchNet
SchNet - a deep learning architecture for quantum chemistry
SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers
torchmd-net
Training neural network potentials
sebastianmdick's Repositories
sebastianmdick/PYSEQM
an interface to semi-empirical quantum chemistry methods implemented with pytorch
sebastianmdick/SchNet
SchNet - a deep learning architecture for quantum chemistry
sebastianmdick/SpookyNet
Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
sebastianmdick/torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers