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  4. Accuracy Assessment of Atomistic Neural Network Potentials: The Impact of Cutoff Radius and Message Passing
 
research article

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

Xia, Junfan
•
Zhang, Yaolong  
•
Jiang, Bin
November 9, 2023
The Journal of Physical Chemistry A

Atomistic neural network potentials have achieved great success in accelerating atomistic simulations in complicated systems in recent years. They are typically based on the atomic decomposition of total properties, truncating the interatomic correlations to a local environment within a given cutoff radius. A more recently developed message passing (MP) neural network framework can, in principle, incorporate nonlocal effects through iteratively correlating some atoms outside the cutoff sphere with atoms inside, a process referred to as MP. However, how the model accuracy depends on the cutoff radius and the MP process has rarely been discussed. In this work, we investigate this dependence using a recursively embedded atom neural network method that possesses both local and MP features, in two representative systems: liquid H2O and solid Al2O3. We focus on how these settings influence predictions for structural and vibrational properties, namely, radial distribution functions (RDFs) and vibrational density of states (VDOSs). We find that while MP lowers test errors of energy and forces in general, it may not improve the prediction for RDFs and/or VDOSs if direct interatomic correlations in the local environment are insufficiently described. A cutoff radius exceeding the first neighbor shell is necessary, beyond which involving MP quickly enhances the model accuracy until convergence. This is a potentially more efficient way to increase the model accuracy than directly increasing the cutoff radius, especially with more memory savings in the GPU implementation. Our findings also suggest that using the mean test error as the measure of the model accuracy alone is inadequate.

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Type
research article
DOI
10.1021/acs.jpca.3c06024
Web of Science ID

WOS:001142900200001

Author(s)
Xia, Junfan
Zhang, Yaolong  
Jiang, Bin
Date Issued

2023-11-09

Published in
The Journal of Physical Chemistry A
Volume

127

Issue

46

Start page

9874

End page

9883

Subjects

Physical Sciences

•

Energy Surfaces

•

Dynamics

•

Representation

•

Spectra

•

Water

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
FunderGrant Number

Chinese Academy of Sciences

XDB0450101

Strategic Priority Research Program of the Chinese Academy of Sciences

YSBR-005

CAS Project for Young Scientists in Basic Research

22325304

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Available on Infoscience
February 21, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/205065
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