We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable potential parameters such that the free energy of the system matches a specified target. The method can be readily combined with conventional fitting techniques for properties such as elastic tensors and liquid pair distribution functions. We validate the effectiveness of the approach using the Uhlenbeck-Ford model and embedded-atom method potentials for pure Ni phases and binary $\mathrm{F}{\mathrm{e}}_{1-x}{\mathrm{O}}_x$ liquids under high-pressure and high-temperature conditions. Our framework provides an efficient strategy for incorporating free energy into interatomic potential fitting.

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• Interatomic & molecular potentials
• Thermodynamics
• Metals
• Molecular dynamics