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cond-mat.mtrl-sci2025

Machine-learning interatomic potentials from a users perspective: A comparison of accuracy, speed and data efficiency

Niklas Leimeroth, Linus C. Erhard, Karsten Albe +1

Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulat…