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Strain perturbation method for atomic stress calculation with machine-learning potentials

Suyue Yuan1, Kwangnam Kim1, Bo Wang1, Wonseok Jeong2, Tae Wook Heo1, Brandon C. Wood1, and Liwen F. Wan1

  • 1Laboratory for Energy Applications for the Future, Lawrence Livermore National Laboratory, Livermore, California 94550, USA
  • 2Material Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA

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Phys. Rev. Research 7, 033131 – Published 7 August, 2025

DOI: https://doi.org/10.1103/jg6w-fdl8

Abstract

Accurate computation of local atomic virial stress is crucial for predicting materials’ mechanical response in large-scale molecular dynamic simulations, but conventional methods struggle with high-order atomic environment descriptors' encoded machine-learning many-body potentials. Herein we propose the strain perturbation method, a general framework that can efficiently compute high-resolution atomic virial stress. While remaining consistent with pairwise virial formulation, this method is broadly applicable and robust across many-body potentials with various atomic environment descriptors.

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Phys. Rev. Research 7, 033131– Published 7 August, 2025
  • Received 20 September 2024
  • Revised 31 January 2025
  • Accepted 21 July 2025
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