Thermochemistry Python Packages

goodvibes

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

aarontools

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

pmutt

Python Multiscale Thermochemistry Toolbox (pMuTT)

thermoscreening

Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.

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.

combustion-pytoolbox

A Python based open-source tool for solving gaseous combustion problems