xiaodu-ali/CrystalXRD-Bench

LLM4Mat-Bench是一个用于评估视觉语言模型在晶体学推理任务上表现的多模态基准数据集。给定一个理论X射线衍射图案图像和相应的晶体结构文件，模型必须识别出贡献最高强度峰的晶面对应的米勒指数。该基准测试了视觉模式识别与材料科学领域知识的交叉点——这是一项需要理解XRD物理和晶体学索引的挑战性任务。

LLM4Mat-Bench is a multimodal benchmark for evaluating Vision-Language Models (VLMs) on crystallographic reasoning tasks. Given a theoretical X-ray Diffraction (XRD) pattern image and the corresponding crystal structure (CIF), the model must identify the Miller indices (HKL) of the crystallographic planes contributing to the highest-intensity peak. This benchmark tests the intersection of visual pattern recognition and materials science domain knowledge — a challenging task that requires understanding both XRD physics and crystallographic indexing.