Ruthenium Nanoparticle Data Set

This is a set of 2500 ruthenium (Ru) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures and growth rates. 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 61 atoms to 17428 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 a number of order parameters. The final five columns in the accompanying csv file are target labels, providing the concentration of classes of surface structures responsible for different types of catalytic reactions, the total energy and the excess formation energy. Links to publications describing these property labels are provided in the Supporting Attachments. Other features can also be used as labels as desired.

这是一组包含2500个钌（Ru）纳米颗粒最终构型的数据集，适用于数据驱动研究。这些结构已通过分子动力学（molecular dynamics）方法结合嵌入原子（EAM）原子间势，在不同温度和生长速率下完成优化（完全弛豫）。所有文件均为XYZ格式，命名规则在随附的csv文件中定义，该文件列出了所有结构特征和性质指标（详见支持附件）。尺寸范围为61原子至17428原子，包含晶态和非晶态构型及区域。每个纳米颗粒均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。随附csv文件的最后五列为目标标签，提供了对应不同催化反应类型的表面结构类别浓度、总能量及过剩生成能（excess formation energy）。描述这些性质标签的文献链接见支持附件。