From writing emails to generating computer code, much of the artificial intelligence prevalent in our daily lives has ...

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 ...

Molecular dynamics simulations have become an indispensable tool for understanding the fundamental interactions between atoms and molecules. By utilising carefully derived interatomic potentials, ...

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.