This is a active learning package for machine learning interatomic potential with a specific focus on the discovery of new atomic configurations, chemical reactions, and chemical products without pre-defined collective variables and chemical product from human input.
Pytorch https://pytorch.org/get-started/locally/
ASE https://wiki.fysik.dtu.dk/ase/
NequIP https://github.com/mir-group/nequip
Subascent Private
pip install .