Research data supporting "Extracting Crystal Chemistry from Amorphous Carbon Structures"
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Description
Original data regarding structures and properties of the carbon allotropes discussed in the associated publication. Furthermore, the potential files for the underlying Gaussian approximation potential (GAP) model are provided.
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Software / Usage instructions
Structural data are provided in extended XYZ as well as in CIF format, which can be processed with relevant analysis and visualisation tools. Topology data as reported in the publication are additionally available in an *.xlsx file. The GAP model can be used, among others, with the freely available QUIP/quippy software (www.libatoms.org).
Keywords
carbon allotropes, crystal structures, machine learning
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Sponsorship
Isaac Newton Trust (1624(n))
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/K014560/1)