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cond-mat.mtrl-sci2025
Equivariant Diffusion for Crystal Structure Prediction
Peijia Lin, Pin Chen, Rui Jiao +6
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…
cond-mat.mtrl-sci2023★ 26 cited
Crystal Structure Prediction by Joint Equivariant Diffusion
Rui Jiao, Wenbing Huang, Peijia Lin +4
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion mode…