Universal Thermodynamic Interatomic Potentials for Crystalline Materials

Excerpt

arXiv:2608.14502v1 Announce Type: cross Abstract: Free energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages. We introduce the thermodynamic interatomic potential (TIP), which extends an interatomic potential from its static energy to a thermodynamically consistent Gibbs free energy model, with thermodynamic responses following from temperature and pressure by aut