5 projects
mlmm-toolkit
mlmm - ML/MM toolkit for enzyme reaction analysis
pdb2reaction
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures
g16-mlips
MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)
amber-mlips
MLIP wrapper for AMBER QM/MM (UMA, ORB, MACE, AIMNet2)
orca-mlips
MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)
