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 ...
Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...
Bochum, Germany, October 29, 2025, Researchers from Research Center for Future Energy Materials and Systems at the Ruhr University Bochum, Software for Chemistry & Materials BV, and Vrije Universiteit ...
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 ...
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