no code implementations • 28 Oct 2023 • Xiangyun Lei, Weike Ye, Joseph Montoya, Tim Mueller, Linda Hung, Jens Hummelshoej
This paper introduces the Chemical Environment Modeling Theory (CEMT), a novel, generalized framework designed to overcome the limitations inherent in traditional atom-centered Machine Learning Force Field (MLFF) models, widely used in atomistic simulations of chemical systems.
