Universal Thermodynamic Interatomic Potentials for Crystalline Materials
Quick summary
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 automatic differentiation. We implement TIP[UMA] using the universal potential UMA, train it on free en
Key takeaways
- 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 automatic differentiation.
- We implement TIP[UMA] using the universal potential UMA, train it on free en
Why it matters
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials” should be evaluated beyond branding and benchmark scores. Its practical importance will emerge in task accuracy, latency, unit cost, safety and integration with real workflows.
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