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.
Inverse design of crystals using generalized invertible crystallo- graphic representation.arXiv preprint arXiv:2005.07609
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MCFlow uses decoupled flow time axes for atom types and crystal structures so a single model handles crystal structure prediction, de novo generation, and atom-type generation.
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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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Multimodal Crystal Flow: Any-to-Any Modality Generation for Unified Crystal Modeling
MCFlow uses decoupled flow time axes for atom types and crystal structures so a single model handles crystal structure prediction, de novo generation, and atom-type generation.