free energy calculation for python
Project description
calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
and
for both solid and liquid phases at the given thermodynamic conditions using non-equilibrium Hamiltonian interpolation.
and
, temperature dependence of Gibbs and Helmholtz free energies using the reversible scaling approach.
- Calculation of solid-solid or solid-liquid phase transition temperatures.
- Calculation of coexistence lines using dynamic Clausius-Clapeyron integration.
- Calculation of specific heat
as a function of temperature.
- Calculation of
and
for multicomponent systems using alchemical transformations.
- Upsampling calculations.
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
-
Read the
calphyinstallation 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
calphypublication, 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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
