get_free_energy

emmet.core.molecules.thermo.get_free_energy(energy, enthalpy, entropy, temperature=298.15, convert_energy=True)

Helper function to calculate Gibbs free energy from electronic energy, enthalpy, and entropy

Parameters:

• energy – Electronic energy in Ha

• enthalpy – Enthalpy in kcal/mol

• entropy – Entropy in csal/mol-K

• temperature – Temperature in K. Default is 298.15, 25C

returns: Free energy in eV