Universal Thermodynamic Interatomic Potentials for Crystalline Materials

[2608.14502] Universal Thermodynamic Interatomic Potentials for Crystalline Materials Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2608.14502 (cond-mat) [Submitted on 14 Aug 2026] Title: Universal Thermodynamic Interatomic Potentials for Crystalline Materials Authors: Juno Nam , Bowen Deng , Xiaochen Du , Luis Barroso-Luque , Benjamin Kurt Miller , Rafael Gómez-Bombarelli View a PDF of the paper titled Universal Thermodynamic Interatomic Potentials for Crystalline Materials, by Juno Nam and 5 other authors View PDF HTML (experimental) 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 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. Subjects: Materials Science (cond-mat.mtrl-sci) ; Statistical Mechanics (cond-mat.stat-mech); Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph) Cite as: arXiv:2608.14502 [cond-mat.mtrl-sci] (or arXiv:2608.14502v1 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2608.14502 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Juno Nam [ view email ] [v1] Fri, 14 Aug 2026 17:16:27 UTC (6,142 KB) Full-text links: Access Paper: View a PDF of the paper titled Universal Thermodynamic Interatomic Potentials for Crystalline Materials, by Juno Nam and 5 other authors View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-08 Change to browse by: cond-mat cond-mat.stat-mech cs cs.AI cs.LG physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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