44 citations · 55 across the 3 of their papers we have counts for
4 papers
High-order tensor neural network for iteration-free structure relaxation
Shaobo Yu, Haoting Zhang, Yu Han +5
Structure relaxation is important for the discovery of new materials, yet conventional ab initio optimization remains a major bottleneck in high-throughput screening workflows. Mac…
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…
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…