pycalphad/pycalphad

Open Calphad, thermodynamic calculation code

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

FeOs - A Framework for Equations of State and Classical Density Functional Theory

atomate2 is a library of computational materials science workflows

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

Chemical kinetics, thermodynamics, and transport tool suite

⚗ A package useful for chemistry written in Python

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

Thermophysical properties for the masses