Universal Thermodynamic Interatomic Potentials for Crystalline Materials
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 f
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- PossiblePossibly related (embedding) · 55%Vibrational power spectra as a tool to benchmark universal machine-learning interatomic potentials for molecular systems: the OMOL-1k-MD data set - Nature →
- PossiblePossibly related (embedding) · 53%Guiding generative models to uncover diverse and novel crystals via reinforcement learning →
- LinkedLinked via arxiv author · 85%Juno Nam →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”
- LinkedLinked via arxiv author · 85%Bowen Deng →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”
- LinkedLinked via arxiv author · 85%Xiaochen Du →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”
- LinkedLinked via arxiv author · 85%Luis Barroso-Luque →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”
- LinkedLinked via arxiv author · 85%Benjamin Kurt Miller →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”
- LinkedLinked via arxiv author · 85%Rafael Gómez-Bombarelli →
“Universal Thermodynamic Interatomic Potentials for Crystalline Materials”