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arXiv · 2412.16551

Universal Machine Learning Interatomic Potentials are Ready for Phonons

Antoine Loew·Dewen Sun·Hai-Chen Wang·Silvana Botti·Miguel A. L. Marques
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Abstract

There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining innovative architectures with big data. Here, we benchmarkthese models on their ability to predict harmonic phonon properties, which are critical for under-standing the vibrational and thermal behavior of materials. Using around 10 000 ab initio phononcalculations, we evaluate model performance across various phonon-related parameters to test theuniversal applicability of these models. The results reveal that some models achieve high accuracyin predicting harmonic phonon properties. However, others still exhibit substantial inaccuracies,even if they excel in the prediction of the energy and the forces for materials close to dynamicalequilibrium. These findings highlight the importance of considering phonon-related properties inthe development of universal machine learning interatomic potentials.

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Antoine Loew, Dewen Sun, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques. 2025-05-08. Universal Machine Learning Interatomic Potentials are Ready for Phonons. https://arxiv.org/abs/2412.16551

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