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cond-mat.mtrl-sci2024
AlphaCrystal-II: Distance matrix based crystal structure prediction using deep learning
Yuqi Song, Rongzhi Dong, Lai Wei +2
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure so…
cond-mat.mtrl-sci2023★ 1 cited
Towards Quantitative Evaluation of Crystal Structure Prediction Performance
Lai Wei, Qin Li, Sadman Sadeed Omee +1
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, t…