Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

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 ...

Researchers used machine learning interatomic potential (MLIP) calculations to narrow down the search for candidate dopants for a new type of photocatalytic tin oxide. MLIP calculations successfully ...