203 citations · 344 across the 6 of their papers we have counts for
5 papers · 1 filter
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…
Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
Cong Liu, Ion Errea, Chris Pickard +8
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about eV at low pressures ( GPa). While the metallization…
Prediction of surface reconstructions using MAGUS
Yu Han, Junjie Wang, Chi Ding +4
In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph…
Novel superhard structures of high-pressure C-N compounds
Yunlong Wang, Chi Ding, Jianan Yuan +1
Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different st…
Growth and Thermo-driven Crystalline Phase Transition of Metastable Monolayer 1T'-WSe2 Thin Film
Wang Chen, Xuedong Xie, Junyu Zong +9
Two-dimensional (2D) transition metal dichalcogenides MX2 (M = Mo, W, X = S, Se, Te) attracts enormous research interests in recent years. Its 2H phase possesses an indirect to dir…