cond-mat.mtrl-sci · 2026-08-10 · No. 80
Materials Science, 2026-08-10.
1 new papers in cond-mat.mtrl-sci. Titles, authors,
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01 — The papers
1 entries-
01
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand, Roman Zubatyuk, Atul Thakur, Eric Qu, Boris Kozinsky, Justin Smith
cond-mat.mtrl-sci · cs.LG
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...
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