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

• 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.

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