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 potential (MLP) training for surface reconstruction analyses. (a) Workflow for MLP training and large-scale configuration space searching. (b-c) Molecular dynamics (MD) simulations at ...

Some of the most encouraging results for reaction-enhancing catalysts come from one material in particular: tin (Sn). While Sn's overall utility as a catalyst is well-known, its underlying ...

Matlantis Inc. (Cambridge, Mass., U.S.), the U.S. hub of the materials discovery arm of Japan’s AI company Preferred Networks Inc. (PFN, Tokyo) has announced an update to its Matlantis universal ...