463 citations · 787 across the 17 of their papers we have counts for
7 papers · 1 filter
GPUTB-2:An efficient E(3) network method for learning high-precision orthogonal Hamiltonian
Yunlong Wang, Zhixin Liang, Chi Ding +5
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO…
GPUTB: Efficient Machine Learning Tight-Binding Method for Large-Scale Electronic Properties Calculations
Yunlong Wang, Zhixin Liang, Chi Ding +5
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map t…
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…
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…
Partially Diffusive Helium-Silica Compound in the Deep Interiors of Giant Planets
Cong Liu, Junjie Wang, Xin Deng +7
Helium is the second most abundant element in the universe, and together with silica, they are major components of giant planets. Exploring the reactivity and state of helium and s…
Enhancing Crystal Structure Prediction by decomposition methods based on graph theory
Hao Gao, Junjie Wang, Yu Han +1
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main…
Dimensionalities and multiplicities determination of crystal nets
Hao Gao, Junjie Wang, Zhaopeng Guo +1
Low-dimensional materials have attracted significant attentions over the past decade. To discover new low-dimensional materials, high-throughout screening methods have been applied…