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...
Main Authors: | , , , , , |
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Format: | Article |
Language: | English |
Published: |
Nature Publishing Group
2021-01-01
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Series: | npj Computational Materials |
Online Access: | https://doi.org/10.1038/s41524-020-00484-3 |