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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 a... moreccompanying 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. less
Artificial Intelligence and Image Processing not elsewhere classified
Condensed Matter Modelling and Density Functional Theory
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 Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of palladium nanoparticle electrocatalyst ensembles.
Hector Barron, George Opletal and Amanda S. Barnard
CSIRO Data Licence
Barnard, Amanda; Opletal, George (2019): Palladium Nanoparticle Data Set. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2019.
The metadata and files (if any) are available to the public.
data available as text
Windows, Mac, Linux, Unix
Decision Sciences - Program Management
Applied machine learning
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
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