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20232025
most citedScalable Crystal Structure Relaxation Using an Iteration-Free Deep Generative Model with Uncertainty Quantification

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cond-mat.mtrl-sci2025

Equivariant Atomic and Lattice Modeling Using Geometric Deep Learning for Crystal Structure Optimization

Ziduo Yang, Yi-Ming Zhao, Xian Wang +3

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches s…