ICAMS / TensorPotential

TensorFlow based interface for ML potentials development, fitting and evaluation

TensorPotential

Tensorpotential is a TensorFlow based tool for development, fitting ML interatomic potentials from electronic structure calculations data and perform computations using these potentials. Documentation is coming soon^TM ...

Potentials

Only Atomic Cluster Expansion (ACE) is available at the moment, and it is intended to be used via pacemaker interface. Please see python-ace page for details.