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

Automated free energy calculation from atomistic simulations