The energetics of force errors in machine-learned molecular dynamics
Abstract
The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response. For conservative potentials force-matched at an anchor, it determines the leading signed work at the first crossing of a small force-error budget. At a 474-atom lithium-electrolyte interface, predictions fixed before future reference evaluations differ from measurements by less than 4.6% of predicted work across 24 prescribed endpoints. Changing only the initial velocity direction at fixed structure and initial total kinetic energy reverses the force-work ranking. At the same admitted time of 0.25 fs, one direction gives an 11.6% larger maximum force residual but 36.1% less work. The reversal recurs at a second structure. The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation.
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BibTeX
@misc{kang2026energetics,
title = {{The energetics of force errors in machine-learned molecular dynamics}},
author = {Peng Kang and Da Wan and Shulin Bai and Vincent Michaud-Rioux and Zhen Li and Yu Liu and Lei Zheng and Li-Dong Zhao},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.09251},
eprint = {2609.09251},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.09251},
}
RIS
TY - UNPB
TI - The energetics of force errors in machine-learned molecular dynamics
AU - Peng Kang
AU - Da Wan
AU - Shulin Bai
AU - Vincent Michaud-Rioux
AU - Zhen Li
AU - Yu Liu
AU - Lei Zheng
AU - Li-Dong Zhao
PY - 2026
DA - 2026/09/08
PB - arXiv
DO - 10.48550/arxiv.2609.09251
UR - https://arxiv.org/abs/2609.09251
AB - The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response. For conservative potentials force-matched at an anchor, it determines the leading signed work at the first crossing of a small force-error budget. At a 474-atom lithium-electrolyte interface, predictions fixed before future reference evaluations differ from measurements by less than 4.6% of predicted work across 24 prescribed endpoints. Changing only the initial velocity direction at fixed structure and initial total kinetic energy reverses the force-work ranking. At the same admitted time of 0.25 fs, one direction gives an 11.6% larger maximum force residual but 36.1% less work. The reversal recurs at a second structure. The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation.
ER -