# Universal Thermodynamic Interatomic Potentials for Crystalline Materials

arXiv: https://arxiv.org/abs/2608.14502 · HTML: https://mlsanity.com/paper/2608.14502/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 7 of its 76 references that are in the map.
- First posted on arXiv 14 Aug 2026.

## Builds on (most cited first, 7 of 7)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [UMA: A Family of Universal Models for Atoms](https://mlsanity.com/paper/2506.23971/) (2025)
- [Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting](https://mlsanity.com/paper/2106.01138/) (2021)
- [PET-MAD, a lightweight universal interatomic potential for advanced materials modeling](https://mlsanity.com/paper/2503.14118/) (2025)
- [Machine-learning-accelerated simulations to enable automatic surface reconstruction](https://mlsanity.com/paper/2305.07251/) (2023)
- [Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials](https://mlsanity.com/paper/2404.10746/) (2024)

## Abstract (arXiv)

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 evaluation, it returns the equation of state of a crystal and locates phase transitions among competing branches, including dynamically stabilized phases. Fine-tuning extends the model to alloy solubility limits and miscibility gaps. TIP makes the free energy as accessible as the potential energy, opening finite-temperature phase stability to high-throughput discovery.