Disordered Silver Nanoparticle Data Set

This is a set of 4000 silver (Ag) 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.\n\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 energetic properties (see Supporting Attachments). \n\nSizes range from 157 atoms to 14115 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 two columns in the accompanying csv file are target labels, providing the total energy and the excess formation energy. Other features can also be used as labels as desired.\nLineage: Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of silver nanoparticle ensembles.\n