Thermochemistry Python Packages

aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

pmutt

Python Multiscale Thermochemistry Toolbox (pMuTT)

goodvibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

overreact

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

chemperium

Machine learning for molecular property prediction

panthera

Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.