Research data supporting "Machine learning based interatomic potential for amorphous carbon"
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Type
Change log
Authors
Description
Raw data relevant to the GAP interatomic potential model described in the publication, including output of molecular-dynamics trajectories, DFT reference data, and input files for GAP fitting.
Due to the large file sizes, datasets from DFT-based molecular-dynamics simulations ("..._cp2k.tar.gz") and from GAP-based surface simulations ("..._surfaces.tar.gz") are provided as separate archives. The other data, including the GAP fitting input, are included in the main data file.
Version
Software / Usage instructions
Data regarding structures, energies, forces, etc. are provided in extended XYZ format, which can be accessed and visualised using a variety of freely available software. The entire dataset is compressed as .tar.gz files which can be extracted using auxiliary software (such as Unix tar).
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Rights and licensing
Except where otherwised noted, this item's license is described as Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Sponsorship
Isaac Newton Trust (1624(n))
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/K014560/1)