PtAu Nanoparticle Data Set

This is a set of 162669 platinum-gold (PtAu) 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. \nAll 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). \nSizes 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.\nNote that the elemental order in the dataset title correspond to structurally distinct sets as documented in the methodology file.\nLineage: Simulated by Jonathan Y. C. Ting for the purposes of studying the impact of structural disorder, anisotropy, and polydispersity on the properties of PtAu nanoparticle ensembles.

本数据集包含162669个铂金（PtAu）纳米粒子最终构型，适用于数据驱动型研究。上述结构已通过嵌入原子法（Embedded Atom Method，EAM）分子间势的分子动力学模拟，在多种温度下完成全优化（完全弛豫）。所有数据文件均采用XYZ格式，命名规则已在附带的CSV文件中定义，该文件同时列出了所有结构特征与性能指标（详见支撑附件）。纳米粒子的原子数范围为105至4631，涵盖晶态与非晶态的构型及区域。每个纳米粒子均已通过多种拓扑特征进行表征，包括尺寸、晶格结构、表面曲率及若干序参量。数据文件的最后两列为目标标签，分别对应总能量与过剩形成能。元数据中附有描述上述性能标签的相关文献链接，亦可根据需求选取其他特征作为标签。请注意，数据集标题中的元素顺序对应于方法学文件中记载的不同结构组别。数据集溯源：由Jonathan Y. C. Ting模拟完成，研究目标为探究结构无序性、各向异性及多分散性对PtAu纳米粒子集合体性能的影响。