DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
DynaCrys makes crystal symmetry a moving part of generation, not a fixed condition.
The model couples space-group diffusion with Wyckoff occupations and element choices, using crystallographic group-subgroup relations to keep transitions structured. A pretrained symmetry codebook feeds both its constrained decoder and geometry model. The authors report best-in-class results for stable, unique, novel crystal candidates across two relaxation-and-evaluation engines, including cases where nontrivial symmetry remains after relaxation. ArXiv · AI/CL/LG's note
The model couples space-group diffusion with Wyckoff occupations and element choices, using crystallographic group-subgroup relations to keep transitions structured. A pretrained symmetry codebook feeds both its constrained decoder and geometry model. The authors report best-in-class results for stable, unique, novel crystal candidates across two relaxation-and-evaluation engines, including cases where nontrivial symmetry remains after relaxation. ArXiv · AI/CL/LG's note
score 4