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.
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.

The metadata and files (if any) are available to the public.

本数据集包含162669个铂金（PtAu）纳米粒子的最终构型，适用于数据驱动型研究。这些结构已通过采用嵌入原子法（EAM）原子间势的分子动力学完成全优化（完全弛豫），模拟覆盖多个温度区间。所有文件均采用XYZ格式，命名规则详见配套CSV文件，该文件同时罗列了所有结构特征与性能指标（详见支持附件）。纳米粒子的原子数跨度为105至4631，涵盖晶态与非晶态构型及区域。已通过多种拓扑特征对每一颗纳米粒子完成表征，包括尺寸、晶格结构、表面曲率及多项有序参数。数据集的最后两列为目标标签，分别对应总能量与过量形成能。元数据中附有描述这些性能标签的相关文献链接，也可根据需求选用其他特征作为标签。需注意，数据集标题中的元素顺序对应方法学文件中记载的不同结构组别。元数据及相关文件（若有）均对公众开放。