A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry - Molecular Reaction Dynamics by Theory | LabXing

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Molecular Reaction Dynamics by Theory

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A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

2019

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Kaisheng Song · Jörg Behler

Several symmetry strategies have been compared in fitting full dimensional accurate potentials for reactive systems based on a neural network approach.

卷 21
期 19
页码 9672-9682
Royal Society of Chemistry (RSC)
ISSN: 1463-9076
DOI: 10.1039/c8cp06919k