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cond-mat.mtrl-sci2024★ 2 cited
CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong +6
Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and sig…
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-sci2024
Physics guided dual Self-supervised learning for structure-based materials property prediction
Nihang Fu, Lai Wei, Jianjun Hu
Deep learning (DL) models have now been widely used for high-performance material property prediction for properties such as formation energy and band gap. However, training such D…