CoPt Nanoparticle Data Set

This is a set of 149232 cobalt-platinum (CoPt) 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 181 atoms to 6083 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149232个钴铂（CoPt）纳米颗粒的最终构型，适用于数据驱动类研究。这些结构已通过嵌入原子（EAM）原子间势的分子动力学方法，在不同温度下完成优化（完全弛豫）。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性能指标（参见辅助附件）。纳米颗粒的原子数范围为181至6083，同时包含晶态与非晶态构型及区域。每颗纳米颗粒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剩形成能。相关性能标签的描述文献链接已包含在元数据中。亦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文件中记载的不同结构组别。