CrystalXRD-Bench: Benchmarking Vision-Language Models for XRD Peak Indexing Across Diverse Crystalline Materials
Miller-index identification from powder XRD patterns requires capabilities untested by existing multimodal benchmarks: the model must read a narrow peak location from a rendered scientific curve and then connect that observation to multi-step crystallographic reasoning. We introduce CrystalXRD-Bench, a 250-sample benchmark built from 10 public crystallographic databases for a single task: recover the full set of HKLs contributing to the highest-intensity peak in an XRD pattern. Each sample pairs the rendered XRD image with the source CIF text and chemical formula, so visual extraction errors and reasoning errors can be examined side by side. We evaluate seven vision-language models. The b...
| Authors | Chengliang Xu, Xiaogang Li, Peiyao Xiao et al. |
|---|---|
| Primary category | cs.AI |
| Published | 28 May 2026 |
| Last updated at source | 28 May 2026 |
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