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arXiv · 2509.20630

MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform

Yuan Chiang·Tobias Kreiman·Christine Zhang·Matthew C. Kuner·Elizabeth Weaver·Ishan Amin·Hyunsoo Park·Yunsung Lim·Jihan Kim·Daryl Chrzan·Aron Walsh·Samuel M. Blau·Mark Asta·Aditi S. Krishnapriyan
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Abstract

Machine learning interatomic potentials (MLIPs) have revolutionized molecular and materials modeling, but existing benchmarks suffer from data leakage, limited transferability, and an over-reliance on error-based metrics tied to specific density functional theory (DFT) references. We introduce MLIP Arena, a benchmark platform that evaluates force field performance based on physics awareness, chemical reactivity, stability under extreme conditions, and predictive capabilities for thermodynamic properties and physical phenomena. By moving beyond static DFT references and revealing the important failure modes of current foundation MLIPs in real-world settings, MLIP Arena provides a reproducible framework to guide the next-generation MLIP development toward improved predictive accuracy and runtime efficiency while maintaining physical consistency. The Python package and online leaderboard are available at https://github.com/atomind-ai/mlip-arena.

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Yuan Chiang, Tobias Kreiman, Christine Zhang, Matthew C. Kuner, Elizabeth Weaver, Ishan Amin, Hyunsoo Park, Yunsung Lim, Jihan Kim, Daryl Chrzan, Aron Walsh, Samuel M. Blau, Mark Asta, Aditi S. Krishnapriyan. 2025-11-12. MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform. https://arxiv.org/abs/2509.20630

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