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dc.contributor.authorDeringer, Volkeren
dc.contributor.authorCsanyi, Gaboren
dc.date.accessioned2017-03-01T09:17:40Z
dc.date.available2017-03-01T09:17:40Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/262814
dc.descriptionRaw 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.en
dc.formatData 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).en
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en
dc.subjectGaussian approximation potential (GAP)en
dc.subjectamorphous carbonen
dc.subjectmolecular dynamicsen
dc.subjectdensity-functional theory (DFT)en
dc.titleResearch data supporting "Machine learning based interatomic potential for amorphous carbon"en
dc.typeDataset
dc.identifier.doi10.17863/CAM.7453
datacite.iscitedby.urlhttps://www.repository.cam.ac.uk/handle/1810/262316en
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/http://creativecommons.org/licenses/by-nc-sa/4.0/en
dcterms.formattar.gzen
dc.contributor.orcidDeringer, Volker [0000-0001-6873-0278]
dc.contributor.orcidCsanyi, Gabor [0000-0002-8180-2034]
rioxxterms.typeOtheren
pubs.funder-project-idIsaac Newton Trust (1624(n))
pubs.funder-project-idEPSRC (EP/K014560/1)


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