most citedAutomatically growing global reactive neural network potential energy surfaces: a trajectory free active learning strategy

57 citations · 58 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2023★ 1 cited

First-Principles Modeling of Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential

Qidong Lin, Bin Jiang

Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural n…

physics.chem-ph2020★ 57 cited

Automatically growing global reactive neural network potential energy surfaces: a trajectory free active learning strategy

Qidong Lin, Yaolong Zhang, Bin Zhao +1

An efficient and trajectory-free active learning method is proposed to automatically sample data points for constructing globally accurate reactive potential energy surfaces (PESs)…