no code implementations • 7 May 2019 • Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner, Georgy Samsonidze, Stephen T. Lam, Chris Ablitt, Nicola Molinari, Boris Kozinsky
Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics simulations.