PyRank

Geometry Optimization Python Packages

Python packages with the GitHub topic geometry-optimization. Sorted by relevance, with stars and monthly downloads.
Fedelau
complax

COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.

660 0 0
t-0hmura
orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

351 4 0
t-0hmura
g16-mlips

MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)

285 2 2