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Author

B. Miller

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Preprint Aug 2026

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...

Juno Nam, Bo-Wen Deng, Xiaochen Du et al. · 0 citations
Preprint Sep 2026

Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential

This work demonstrates quantum-accurate treatment of all-atom, complete enzymes in explicit solvent comprising up to 54k atoms and 1 microsecond of total simulation time using the machine-learned interatomic potential (MLIP) eSEN-omol, establishing MLIPs as a practical route to QM-accurate simulations of enzyme catalys...

Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal et al. · 1 citation · ⚡1

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