Machine learning interatomic potentials (MLIPs) have become an essential tool to enable long-time scale simulations of materials and molecules at unprecedented accuracies. The aim of this collection ...
Molecular dynamics (MD) simulations are a powerful tool for obtaining atomistic insights into a wide range of processes, from material properties to chemical and catalytic reactions 1. These ...
illustrating the comprehensive zero-shot benchmark of 19 universal machine learning interatomic potentials and the dominant impact of training data composition for surface energy prediction. A ...
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