sundmanbo/opencalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Chemical kinetics, thermodynamics, and transport tool suite

Thermophysical properties for the masses

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

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

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

CEA computes the equilibrium composition of mixtures via free-energy minimization, and uses the resulting product concentrations to determine thermodynamic and transport properties. It includes a large database of species with thermodynamic curve-fit data, and can be used for rocket performance, detonation parameters, and shock-wave analysis.

Anharmonic Lattice Dynamics

Smith is a high order nonlinear thermomechanical simulation code