PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

arXiv:2610.16480v1 Announce Type: new Abstract: Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference databases. Generative models offer a promising approach, but existing evaluations remain fragmented and largely assume single-phase samples with known composition. To fill this gap, we introduce PXRD-Bench, a unified benchmark that extends evaluation to unknown per-element atom counts and recovery of both structures in two-phase mixtures. It provides approximately 4.1 milli

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