Automated free-energy calculation from atomistic simulations

We devise automated workflows for the calculation of Helmholtz and Gibbs free energies their temperature pressure dependence provide corresponding computational tools. employ non-equilibrium thermodynamics evaluating energy solid liquid phases at a given reversible scaling computing over wide range temperatures, including direct integration $P$-$T$ coexistence lines. By changing chemistry interatomic potential, alchemical upscaling calculations are possible. Several examples illustrate accuracy efficiency our implementation.