2 papers
cond-mat.mtrl-sci2024
Insight into the effect of force error on the thermal conductivity from machine-learned potentials
Wenjiang Zhou, Nianjie Liang, Xiguang Wu +3
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various ML…
cond-mat.mtrl-sci2024
Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics
Xiguang Wu, Wenjiang Zhou, Haikuang Dong +5
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs genera…