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 ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...