pyKinML

Abstract

SAND2024-13788O pyKinML software is used to train neural net potential energy surfaces for hydrocarbon molecules. The models study reaction kinetics but can be used for other purposes as well, such as running molecular dynamics simulation. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.