Computational Chemistry Logfiles Python Packages

Python packages with the GitHub topic computational-chemistry-logfiles. Sorted by relevance, with stars and monthly downloads.

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

195 64 10

molextract

Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

149 12 2