Zhe-Yong Fan

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...