free_energy_2

esta.plot.free_energy_2

GibbsFreeEnergy

Bases: object

A class to calculate the Gibbs free enegy G = E -TS + E_ZPE

TODO:

• Temp and pressure dependence free energy formula and its implementation.
• ZPE calculations

get_free_energy()

Units:: Edft : eV S : eV/K temp : K