2 papers
physics.chem-ph2025
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-ph2024
Random Spin Committee Approach For Smooth Interatomic Potentials
Vlad CÄrare, Volker L. Deringer, Gábor Csányi
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial s…