PdPt Nanoparticle Data Set

This is a set of 150865 palladium-platinum (PdPt) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimised (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures.
All files are in XYZ format, and the naming convention is defined in the accompanying CSV file that lists all of the structural features and property indicators (see Supporting Attachments).
Sizes range from 105 atoms to 4631 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature, and several order parameters. The final 2 columns are target labels, providing the total energy and the excess formation energy. Links to publications describing these property labels are provided in the meta data. Other features can also be used as labels as desired.
Note that the elemental order in the dataset title correspond to structurally distinct sets as documented in the methodology file.

本数据集包含150865个钯-铂（PdPt）纳米粒子最终构型，适用于数据驱动类研究。
上述结构已通过嵌入原子势（Embedded Atom Method, EAM）结合分子动力学完成全优化（完全弛豫），测试温度覆盖多个区间。
所有文件均采用XYZ格式，命名规则详见配套CSV文件，该文件列出了所有结构特征与属性指标（详见支持附件）。
纳米粒子尺寸范围为105原子至4631原子，涵盖晶态与非晶态构型及区域。
每个纳米粒子已通过多种拓扑特征完成表征，包括尺寸、晶格结构、表面曲率以及若干序参量。数据集最后两列为目标标签，分别对应总能量与过量形成能。元数据中提供了描述这些属性标签的相关文献链接，用户也可根据需求将其他特征用作标签。
请注意，数据集标题中的元素顺序对应方法文件中记载的结构不同集合。