PyRank

Geometry Optimization Python Packages

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

A Python tool for automating microsolvation and geometry optimization using xTB.

557 0 0
t-0hmura
orca-mlips

MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)

251 4 0
t-0hmura
g16-mlips

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.

251 2 2