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 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 million training structures with simulated PXRD, tests generalization to unseen compositions and structural prototypes, and evaluates recovery from ex...
| Authors | Dongyeop Woo, Nofit Segal, Nayoung Kim et al. |
|---|---|
| Primary category | cs.AI |
| Published | 12 October 2026 |
| Last updated at source | 12 October 2026 |
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