End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
mlmm - ML/MM toolkit for enzyme reaction analysis
MLIP wrapper for AMBER QM/MM (UMA, ORB, MACE, AIMNet2)
MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.
MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.
