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Palladium Nanoparticle Data Set

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About this Collection

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... more


Artificial Intelligence and Image Processing not elsewhere classified Condensed Matter Modelling and Density Functional Theory Condensed Matter Physics not elsewhere classified Nanomaterials Nanotechnology not elsewhere classified Pattern Recognition and Data Mining Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials


https://doi.org/10.25919/5d3958ee6f239


CSIRO Enquiries
CSIROEnquiries@csiro.au
1300 363 400

material molecular dynamics nanoparticle nanostructure computational simulation results platinum xyz configurations structures


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Simulation code

Attribution
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Publication describing method of data collection, and classification of property indicators

Attribution
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Publication describing method of data collection, and classification of property indicators

Attribution
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Publication describing method of data collection

Attribution
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Publication describing method of data colletion

Attribution
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Interatomic potential

Attribution

Pd_nanoparticle_headerlist.pdf


Pd_nanoparticle_dataset.csv


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


CSIRO (Australia)


Barnard, Amanda; Opletal, George (2019): Palladium Nanoparticle Data Set. v1. CSIRO. Data Collection. https://doi.org/10.25919/5d3958ee6f239


All Rights (including copyright) CSIRO 2019.


The metadata and files (if any) are available to the public.

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More about this Collection

none


data available as text


Windows, Mac, Linux, Unix


post 2012


About this Project

Decision Sciences - Program Management


Applied machine learning


Amanda Barnard


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.


Calculation


High Performance Supercomputer


Amanda Barnard


George Opletal


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