Python library and command line tool for calculation of free energies.
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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.
If you find calphy useful, please consider citing: Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz. “Automated Free Energy Calculation from Atomistic Simulations.” ArXiv:2107.08980 [Cond-Mat], July 19, 2021. http://arxiv.org/abs/2107.08980.