Preprint
Sep 2026
The energetics of force errors in machine-learned molecular dynamics
The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation, and establishes a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response.
Peng Kang, Da Wan, Shu-Lin Bai et al.
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