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physics.chem-ph2024★ 249 cited
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
physics.chem-ph2023
Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields
Lars Schaaf, Edvin Fako, Sandip De +2
In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathwa…