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Silver Nanoparticle Data Set

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About this Collection

Silver Nanoparticle Data Set


This is a set of silver nanoparticle FINAL CONFIGURATIONS, for use in data driven studies. These structures have been optimized (fully relaxed) using Density Functional Tight Binding. Sizes range from 13 atoms to 2947 atoms, with a variety of shapes as described in the accompanying metadata file. All files are in XYZ format, and the naming conv... 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/10.25919/5d22d20bc543e


Amanda Barnard
Amanda.Barnard@data61.csiro.au

materials molecules molecular nanoparticle nanostructure computational DFT simulation results silver


:

DFTB+ Homepage

Attribution
:

DFTB+ Information

Attribution

Silver_nanoparticle_dataset-HEADERS.pdf


Silver_nanoparticle_dataset_v3.csv


Simulated by Amanda Barnard for the purposes of studying the impact of polydispersivity on the properties of silver nanoparticle ensembles.


Baichuan Sun, George Opletal and Amanda S Barnard


CSIRO Data Licence


CSIRO (Australia)


Barnard, Amanda; Sun, Baichuan; Motevalli Soumehsaraei, Benyamin; Opletal, George (2017): Silver Nanoparticle Data Set. v3. CSIRO. Data Collection. https://doi.org/10.25919/5d22d20bc543e


All Rights (including copyright) CSIRO 2017.


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


Simon Dunstall


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


Benyamin Motevalli Soumehsaraei


George Opletal


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