Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms

Symmetry adaptation is crucial in representing a permutationally invariant potential energy surface (PES). Due to the rapid increase in computational time with respect to the molecular size, as well as the reliance on the algebra software, the previous neural network (NN) fitting with inputs of fund...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 152; no. 20; p. 204307
Main Authors:	Chen, Rongjun, Shao, Kejie, Fu, Bina, Zhang, Dong H
Format:	Journal Article
Language:	English
Published:	29.05.2020
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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