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Platinum Nanoparticle Data Set
This is a set of 1300 platinum (Pt) 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 ac... morecompanying csv file that lists all of the structural features and property indicators (see Supporting Attachments).
Sizes range from 54 atoms to 15837 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 meta data. less
Artificial Intelligence and Image Processing not elsewhere classified
Condensed Matter Physics not elsewhere classified
Nanotechnology not elsewhere classified
Pattern Recognition and Data Mining
Theoretical and Computational Chemistry not elsewhere classified
Theory and Design of Materials
Simulated by Hector Barron and Amanda Barnard for the purposes of studying the impact of structural disorder, anisotropy and polydispersivity on the properties of platinum nanoparticle ensembles.
Hector Barron, George Opletal, Brad Wells, Baichuan Sun and Amanda Barnard, CSIRO DATA61
CSIRO Data Licence
Barnard, Amanda; Sun, Baichuan; Opletal, George (2018): Platinum Nanoparticle Data Set. v2. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2018.
The metadata and files (if any) are available to the public.
data available as text
Windows, Mac, Linux, Unix
Decision Sciences - Program Management
Data set to accompany the publication of journal article on AI-driven Materials Design
Nanostructure Data Bank
A repository for sets of initial configurations (structure sets) and fully relaxed and reconstructed nanostructures (data sets), with properties calculated with electronic structure methods.
High Performance Supercomputer