Palladium Nanoparticle Data Set

This is a set of 4000 palladium (Pd) 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 137 atoms to 16262 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 formtion energy. Links to publications describing these property labels are provided in the Supporting Attachments. Other features can also be used as labels as desired.本数据集包含4000个钯（Pd）纳米粒子的最终构型，适用于数据驱动类研究。这些结构已通过采用嵌入原子势（EAM，embedded atom potential）的分子动力学方法完成全弛豫优化，模拟涵盖了多种温度与生长速率条件。所有数据文件均采用XYZ格式，命名规则已在附带的CSV文件中明确，该文件同时列出了所有结构特征与性能指标（详见支持附件）。纳米粒子的原子数覆盖137至16262的区间，同时包含晶态与非晶态构型及区域。每一个纳米粒子均已通过多种拓扑特征完成表征，涵盖尺寸、晶格结构、表面曲率以及若干序参量。附带CSV文件的最后五列为目标标签，分别对应不同催化反应相关的表面结构类别占比、总能量与过量形成能。描述上述性能标签的相关文献链接已收录于支持附件中。用户亦可根据需求选用其他特征作为模型训练标签。

搜集汇总

背景与挑战

背景概述

该数据集是一个包含4000个钯纳米粒子最终构型的数据集，通过分子动力学模拟优化，涵盖不同尺寸和结构类型（晶体和非晶体），并提供了丰富的拓扑特征和属性指标，如表面结构浓度和能量数据，适用于数据驱动的研究和催化反应分析。