PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?
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...
Dongyeop Woo, Nofit Segal, Nayoung Kim et al.
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