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Periodic Graphene Oxide Data Set

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About this Collection

Periodic Graphene Oxide Data Set


This is a set of 1671 electronically neutral periodic graphene oxide sheet FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed using density functional tight binding, as described in the attached Header_list.pdf. Each periodic structure includes a number different concentrations of OH and O (in ... more


Classical Physics not elsewhere classified Condensed Matter Modelling and Density Functional Theory Nanomaterials Nanotechnology not elsewhere classified Surfaces and Structural Properties of Condensed Matter Theoretical and Computational Chemistry not elsewhere classified Theory and Design of Materials Thermodynamics and Statistical Physics


https://doi.org/10.25919/5e30b45f9852c


Jul 2018


Jun 2021


Amanda Barnard
Amanda.Barnard@data61.csiro.au

graphene graphene oxide coordinates configurations structures nanostructure


Graphene_Oxide_Dataset.csv


Header_list.pdf


Amanda Barnard


CSIRO Data Licence


CSIRO (Australia)


Barnard, Amanda; Motevalli Soumehsaraei, Benyamin; Sun, Baichuan (2019): Periodic Graphene Oxide Data Set. v1. CSIRO. Data Collection. https://doi.org/10.25919/5e30b45f9852c


All Rights (including copyright) CSIRO 2019.


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

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About this Project

Machine Learning Group Operating Cost


Graphene-Machine and nanoinformatics or graphene oxide


Amanda Barnard


Nanostructure Data Bank


Data set for use in machine learning studies of graphene oxide nanoflakes.


Simulation


High Performance Supercomputer


Amanda Barnard


Benyamin Motevalli Soumehsaraei


Baichuan Sun


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