mlip
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
MLIP wrapper for AMBER QM/MM (UMA, ORB, MACE, AIMNet2)
MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)
MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.
