Neural network reactive force field for C, H, N, and O systems

Abstract Reactive force fields have enabled an atomic level description of a wide range of phenomena, from chemistry at extreme conditions to the operation of electrochemical devices and catalysis. While significant insight and semi-quantitative understanding have been drawn from such work, the accu...

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Bibliographic Details
Main Authors: Pilsun Yoo, Michael Sakano, Saaketh Desai, Md Mahbubul Islam, Peilin Liao, Alejandro Strachan
Format: Article
Language:English
Published: Nature Publishing Group 2021-01-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-020-00484-3