Strain perturbation method for atomic stress calculation with machine-learning potentials
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 pr...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-08-01
|
| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/jg6w-fdl8 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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. |
|---|---|
| ISSN: | 2643-1564 |