PdCo Nanoparticle Data Set

This is a set of 138839 palladium-cobalt (PdCo) 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 4718 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 PdCo nanoparticle ensembles.

本数据集包含138839个钯-钴（PdCo）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（EAM，embedded atom）型原子间相互作用势的分子动力学方法完成全弛豫优化，并在多种温度下完成计算。
所有文件均采用XYZ格式，命名规则在配套的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（详见补充附件）。
纳米粒子的原子数范围为105至4718，涵盖晶态与非晶态构型及相关区域。
每一个纳米粒子均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。元数据中提供了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。
请注意：数据集标题中的元素排布顺序，对应方法文件中记载的不同结构组别。
数据溯源：该数据集由Jonathan Y. C. Ting模拟，旨在研究结构无序性、各向异性及多分散性对钯-钴纳米粒子集合体性能的影响。