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

Jul 2018

Jun 2021

Amanda Barnard

graphene graphene oxide coordinates configurations structures nanostructure



Amanda Barnard

CSIRO Data Licence

CSIRO (Australia)

Barnard, Amanda; Motevalli Soumehsaraei, Benyamin; Sun, Baichuan (2019): Periodic Graphene Oxide Data Set. v1. CSIRO. Data Collection.

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.


High Performance Supercomputer

Amanda Barnard

Benyamin Motevalli Soumehsaraei

Baichuan Sun

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