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.