DynaCrys:基于动态空间群扩散的晶体生成
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand, Roman Zubatyuk, Atul Thakur, Eric Qu, Boris Kozinsky, Justin Smith
AI 速读 基于摘要
提出 DynaCrys,让空间群与 Wyckoff 占位及元素在扩散生成过程中共同演化,实现完整的对称性感知晶体生成。
cond-mat.mtrl-sci · cs.LG
查看原文摘要
The search for new crystalline materials spans an enormous compositional and structural space. Generating candidates in this space requires modeling the relationships between elemental composition, crystallographic symmetry, and crystal geometry. The space group specifies the crystal's symmetry and determines the admissible Wyckoff positions and geometric degrees of freedom; fixing it in advance prevents this global symmetry choice from being revised using information from evolving Wyckoff occupations and elemental composition. We introduce DynaCrys, the first framework for complete crystal generation in which the space group co-evolves with Wyckoff occupations and elements. We develop physics-informed space-group diffusion that explicitly incorporates crystallographic group-subgroup relations, and a legality-constrained stochastic decoder that jointly samples compatible space groups, Wyckoff occupations, and elements, followed by symmetry-constrained geometry generation. In large-scale evaluations on standard benchmarks, DynaCrys achieves state-of-the-art performance in symmetry-aware crystal generation while supporting fast sampling.