SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Hybrid two-stage optimization framework uses AI for peak/density tasks and physics constraints for robust PXRD crystal structure solving on complex or low-quality cases.
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SLayerGen: a Crystal Generative Model for all Space and Layer Groups
SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Ab-initio Crystal Structure Determination from Powder X-Ray Diffraction
Hybrid two-stage optimization framework uses AI for peak/density tasks and physics constraints for robust PXRD crystal structure solving on complex or low-quality cases.