Universal Thermodynamic Interatomic Potentials for Crystalline Materials
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 automatic differentiation. We implement TIP[UMA] using the universal potential UMA, train it on free energies from quasi-harmonic to molecular dynamics fidelity, and calibrate it to higher-resolution calculations or experiment. From a single evaluati...
| Authors | Juno Nam, Bowen Deng, Xiaochen Du et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 14 August 2026 |
| Last updated at source | 14 August 2026 |
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