PyRank

Geometry Optimization Python Packages

Python packages with the GitHub topic geometry-optimization. Sorted by monthly downloads, with stars and forks.
zadorlab
sella

A Python software package for saddle point optimization and minimization of atomic systems.

27K 183 42
t-0hmura
orca-mlips

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

536 5 0
t-0hmura
g16-mlips

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

527 2 2
Fedelau
complax

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

276 0 0