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Graphene Oxide Nanoflake Archetypes and Prototypes
The collection contains the atomic coordinates of the best matching graphene oxide nanoflakes to the 25 archetypes identified using archetypal analysis, and 3 prototypes identified using iterative label spreading clustering analysis, each using an ensemble data set of 20386 unique samples defined by 830 topological features, generated by relaxing e... moreach configuration at the electronic structure level with density functional tight binding. less
Artificial Intelligence and Image Processing not elsewhere classified
Cheminformatics and Quantitative Structure-Activity Relationships
Condensed Matter Modelling and Density Functional Theory
Nanotechnology not elsewhere classified
Pattern Recognition and Data Mining
Theoretical and Computational Chemistry not elsewhere classified
01 Jan 2019
31 Dec 2999
Lin Lai, Baichuan Sun, Benyamin Motevalli, Amanda S. Barnard
CSIRO Data Licence
Barnard, Amanda; Motevalli Soumehsaraei, Benyamin (2019): Graphene Oxide Nanoflake Archetypes and Prototypes. v1. CSIRO. Data Collection.
All Rights (including copyright) CSIRO 2019.
The metadata and files (if any) are available to the public.
Decision Sciences - Program Management
Data set to accompany the publication of journal article "Does Twinning Impact Structure/Property Relationships in Diamond Nanoparticles?"
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.
High Performance Supercomputer
Benyamin Motevalli Soumehsaraei
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