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Gold Nanoparticle Data Set
This is a set of 4000 gold (Au) 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 accomp... moreanying csv file that lists all of the structural features and property indicators (see Supporting Attachments).
Sizes range from 236 atoms to 14277 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 are target labels, providing the total energy and the excess formtion energy. 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 gold nanoparticle ensembles.
George Opletal and Amanda S. Barnard
CSIRO Data Licence
Barnard, Amanda; Opletal, George (2019): Gold 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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