pablo-unzueta / target

TARGET - Torch AIMS Reimplementation for General Electronic sTructure packages

TARGET

TARGET - Torch AIMS Reimplementation for General Electronic sTructure packages

Currently, FMS90 only supports TeraChem server mode. This package is an attempt to bring FMS90 to the masses using any electronic structure package of choice including neural network potentials.

Example usage

python main.py --config ./configs/example.yaml

Helpful Options

None yet, but stay tuned

Developers

Pablo Andres Unzueta

Citation

Not written yet