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Author

He-Kai Bu

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Preprint Oct 2026

Wisevolve Potential Engine: Machine-Learning Molecular Dynamics at 100 Million Atom-Steps per Second on a Single GPU

General-purpose molecular dynamics software supports diverse interatomic potentials and simulation requirements. Within a simulation stage, the loaded potential model and the required calculations typically remain fixed as the atomic configuration evolves. We present the Wisevolve Potential Engine (WPE), which uses thi...

He-Kai Bu, Zhe-Yong Fan · 0 citations
Sep 2026

Nanopore-Induced Thickness Independence of In-Plane Thermal Transport in Few-Layer Graphitic Carbon Nitride.

Although in-plane thermal transport in many two-dimensional (2D) materials exhibits pronounced thickness dependence, it remains unclear whether this behavior persists in intrinsically porous 2D systems. In this work, we employ a scalable, high-accuracy atomistic simulation framework that integrates an intralayer machin...

Wen-Wu Jiang, He-Kai Bu, Xin Wu et al. · 0 citations

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