DynaCrys把空间群和元素组成一起做扩散，两个评测引擎下都是最好成绩，生成还快，搞材料的人可以看看。
DynaCrys是一种晶体生成模型，通过耦合符号扩散过程让空间群与Wyckoff占据和元素共同演化。其空间群转移遵循晶体学子群关系，并借助预训练对称性码本提供共享的Wyckoff词汇表示。在两个独立松弛评估引擎的大规模评测中，DynaCrys在稳定、独特和新颖晶体的对称性感知发现上达到最佳性能。它还支持快速采样，生成结构具有低松弛诱导位移。
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
The search for new crystalline materials spans an enormous compositional and structural space. Generating candidates in this space requires jointly modeling discrete crystallographic symmetry, elemental composition, and continuous geometry. We introduce DynaCrys, a generative model for crystals in which the space group co-evolves with Wyckoff occupations and elements through a coupled symbolic diffusion process. The structured space-group transitions follow crystallographic group-subgroup relations. As the space group changes, a shared, pretrained symmetry codebook provides both the legality-constrained stochastic decoder and the symmetry-constrained crystal-geometry model with a common representation of the corresponding Wyckoff vocabulary. Across large-scale evaluations using two independent relaxation-and-evaluation engines, DynaCrys achieves best-in-class performance in symmetry-aware discovery of stable, unique, and novel crystals, both overall and under the additional requirement of nontrivial post-relaxation symmetry. It also enables fast sampling while generating structures with consistently low relaxation-induced structural displacements.