Projects in Awesome Lists tagged with geometry-optimization
A curated list of projects in awesome lists tagged with geometry-optimization .
https://github.com/rmeli/irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
chem chemistry computational-chemistry computational-physics coordinate-transformation coordinates electronic-structure geometry-optimization internal-coordinates internal-redundant-coordinates phys
Last synced: 14 Apr 2025
https://github.com/theochem/gopt
Python library for optimizing molecular structures and determining chemical reaction pathways.
chemical-reactions geometry-optimization quantum-chemistry reaction-path
Last synced: 06 May 2025
