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Platinum Nanoparticle Data Set

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About this Collection

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... more


Artificial Intelligence and Image Processing not elsewhere classified 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/10.25919/5d3958d9bf5f7


Amanda Barnard
Amanda.Barnard@data61.csiro.au

materials molecules molecular nanoparticle nanostructure computational DFT simulation results silver


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Platinum EAM Potential Information

Attribution
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LAMMPS Homepage

Attribution
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Citation for the EAM Potential for Platinum

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Required citation for data set use

Attribution
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Required citation for data set use

Attribution

Pt_nanoparticle_dataset.csv


Pt_nanoparticle_headerlist.pdf


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


CSIRO (Australia)


Barnard, Amanda; Sun, Baichuan; Opletal, George (2018): Platinum Nanoparticle Data Set. v2. CSIRO. Data Collection. https://doi.org/10.25919/5d3958d9bf5f7


All Rights (including copyright) CSIRO 2018.


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


Data set to accompany the publication of journal article on AI-driven Materials Design


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


Baichuan Sun


George Opletal


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