calphy

Python library and command line tool for calculation of free energies.

Installation, examples and documentation

Read the calphy installation instructions and documentation including examples here.
For a description of the methods and algorithms implemented in calphy, please see the associated publication.
For a set of examples presented in the calphy publication, please see here.

Citing calphy

If you find calphy useful, please consider citing:
Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. “Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021
DOI: 10.1103/PhysRevMaterials.5.103801

Download bibtex here