Universal Thermodynamic Interatomic Potentials for Crystalline Materials

TL;DR - Thermodynamic interatomic potentials extend static energy models to predict Gibbs free energies and thermodynamic responses for crystalline materials. This could enable high-throughput discovery of finite-temperature phase stability.

• TIP[UMA] builds on the universal UMA potential and learns free energies across quasi-harmonic and molecular-dynamics fidelity levels.
• Automatic differentiation yields temperature- and pressure-dependent thermodynamic responses.
• A single evaluation can produce a crystal’s equation of state and identify phase transitions, including dynamically stabilized phases.
• Fine-tuning supports alloy solubility limits and miscibility-gap predictions.