699 citations · 754 across the 7 of their papers we have counts for
7 papers
Graph deep learning accelerated efficient crystal structure search and feature extraction
Chuannan Li, Hanpu Liang, Xie Zhang +2
Structural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by machine l…
Machine-Learning Accelerated Annealing with Fitting-Search Style for Multi-alloy Structure Predictions
Chuannan Li, Hanpu Liang, Yifeng Duan +1
Structural prediction for the discovery of novel materials is a long sought after goal of computational physics and materials sciences. The success is rather limited for methods su…
Three Dimensional Activity Volcano Plot under External Electric Field
Changming Ke, Zijing Lin, Shi Liu
An external electric field (EEF) can impact a broad range of catalytic processes beyond redox systems. Computational design of catalysts under EEFs targeting specific operation con…
Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures
Renhai Wang, Yang Sun, Renata M. Wentzcovitch +6
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, the…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB2 system
Renhai Wang, Yang Sun, Vladimir Antropov +3
By analyzing Fe-Ni-B compositional diagram we predict an energetically and dynamically stable FeNiB2 compound. This system belongs to the class of highly responsive state of materi…
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme
Xin Zhao, Shunqing Wu, Xiaobao Lv +5
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co.…