发表机构
Beihang University; McGill University; Nanoacademic Technologies Inc.（北京航空航天大学; 麦吉尔大学; 纳米学术技术有限公司）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出方向性残余功系数，用于量化机器学习分子动力学中力误差的能量效应，并在锂电解质界面验证，为势评估提供物理基础。
AI 中文摘要
力误差的能量效应取决于原子运动。我们建立了一个方向性残余功系数，该系数将方向曲率失配与残余响应的空间分布相结合。对于在锚点处力匹配的保守势，该系数决定了在首次跨越小力误差预算时的前导符号功。在474原子锂-电解质界面处，在24个指定终点上，基于未来参考评估之前固定的预测与测量值的差异小于预测功的4.6%。在固定结构和初始总动能不变的情况下，仅改变初始速度方向即可逆转力-功排序。在相同的允许时间0.25飞秒下，一个方向的最大力残差大11.6%，但功少36.1%。这种逆转在第二个结构处再次出现。该框架将力容差与参考能量转移联系起来，为势评估和自适应参考分配提供了物理基础。
英文摘要
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.
Comments24 pages, 8 figures
