Universal Thermodynamic Interatomic Potentials for Crystalline Materials

Discovering new materials computationally usually relies on ground-state energy calculations, ignoring temperature and pressure effects that determine real-world phase stability. This paper introduces TIP, which upgrades an interatomic potential model into a full thermodynamically consistent free energy model using automatic differentiation, letting a single calculation reveal phase transitions and equations of state. Built on the universal UMA potential and fine-tunable to alloys, TIP makes finite-temperature behavior as computationally accessible as static energy. This has major implications for high-throughput materials discovery, alloy design, and computational chemistry pipelines. Authors: Juno Nam, Bowen Deng, Xiaochen Du, Luis Barroso-Luque, Benjamin Kurt Miller, Rafael Gómez-Bombarelli Paper: https://arxiv.org/abs/2608.14502v1