Author

Peng Kang

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Preprint Sep 2026

Predicting energy and structural response to force correction in molecular dynamics

We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Inde...

Peng Kang, Da Wan, Shu-Lin Bai et al. · 0 citations

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. · 1 citation