XRD-VEC_DB: A simulated crystal structure and X-ray diffraction dataset for materials research

XRD-VEC DB is a simulated paired crystal structure and powder X-ray diffraction dataset for materials research. This release contains 6,568,959 crystal structure records paired with normalized powder diffraction representations. The dataset spans all 230 space groups and 89 elements, and was constructed through stochastic crystal-structure exploration, physics-informed structure filtering, machine-learning-potential relaxation, powder XRD simulation and spectral-vector indexing. The release provides structure records, XRD vector representations, metadata links between structures and spectra, and files required for retrieval-oriented reuse. The released XRD vectors are 180-point normalized powder diffraction representations over 10°–90° 2θ. The associated project repository provides scripts for data querying, XRD perturbation, molecular-dynamics-derived perturbation workflows, validation and candidate structure export. This dataset is intended for reuse in powder XRD structure retrieval, symmetry recognition, crystallographic representation learning, spectral vector search and inverse structure modelling.XRD-VEC DB 是一款面向材料研究的模拟配对晶体结构与粉末X射线衍射（powder X-ray diffraction）数据集。本次发布的数据集包含6568959条经归一化处理的粉末衍射表征结果配对的晶体结构记录。该数据集覆盖全部230个空间群与89种化学元素，其构建流程涵盖随机晶体结构探索、物理信息驱动的结构筛选、基于机器学习势场的结构弛豫、粉末X射线衍射模拟以及光谱矢量索引。 本次发布内容包含晶体结构记录、XRD矢量表征、结构与光谱间的元数据关联文件，以及面向检索复用所需的配套文件。所发布的XRD矢量为10°至90°2θ区间内的180点归一化粉末衍射表征结果。配套项目仓库提供了数据查询、XRD扰动、基于分子动力学的扰动工作流、模型验证以及候选结构导出相关的脚本。 本数据集旨在复用于粉末X射线衍射结构检索、对称性识别、晶体学表征学习、光谱矢量搜索以及逆向结构建模等研究场景。