Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing-Reference-Cited by-同舟云学术

Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing

Published:2023-11-09 Issue:46 Volume:127 Page:9874-9883
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Xia Junfan¹,Zhang Yaolong²,Jiang Bin¹^ORCID

Affiliation:

1. Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China

2. École Polytechnique FFlytech de Lausanne, 1015 Lausanne, Switzerland

Funder

National Natural Science Foundation of China

Chinese Academy of Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c06024

Reference77 articles.

1. Protein-Folding Dynamics: Overview of Molecular Simulation Techniques

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4. The fitting of potential energy surfaces using neural networks: Application to the study of vibrational levels of H3+

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