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

Key points

• Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference databases.1
• To provide a strong reference baseline, we also introduce Bragglite, a PXRD-to-structure model developed through a systematic study of PXRD modeling choices.1
• Further analysis yields several key findings: some models fail to benefit from experimental PXRD, while generalization to unseen structural prototypes and recovery from two-phase mixtures remain challenging.1
• Together, our benchmark, systematic studies, and Bragglite clarify the capabilities and limitations of current PXRD-to-structure models.1

Sources (1)

• [1]PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?
  arXiv (AI, ML, NLP, CV, robotics, multi-agent) · Oct 12, 09:34 AM

  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.

  Determining crystal structures from powder X-ray diffraction (PXRD) would enable routine characterization of newly synthesized materials, including those absent from reference databases.

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