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cond-mat.mtrl-sci2023★ 203 cited
General-purpose machine-learned potential for 16 elemental metals and their alloys
Keke Song, Rui Zhao, Jiahui Liu +25
Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicabil…
cond-mat.mtrl-sci2023★ 26 cited
Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials
Zheyong Fan, Yang Xiao, Yanzhou Wang +3
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroe…