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Research data supporting "Data-driven learning and prediction of inorganic crystal structures"

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datacite.issupplementto.doi10.1039/C8FD00034D
dc.contributor.authorDeringer, VL
dc.contributor.authorProserpio, Davide M
dc.contributor.authorCsanyi, Gabor
dc.contributor.authorPickard, Chris J
dc.contributor.orcidDeringer, Volker [0000-0001-6873-0278]
dc.contributor.orcidCsanyi, Gabor [0000-0002-8180-2034]
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.date.accessioned2018-08-03T07:31:07Z
dc.date.available2018-08-03T07:31:07Z
dc.descriptionThis dataset contains potential parameter files (*.xml) for the different generations of GAP-RSS interatomic potential models described in the article, as well as structural information and DFT-computed reference and testing databases.
dc.formatCrystal structure data can be read, visualised, and processed with a range of tools - including, but not restricted to, the free ASE and QUIP/quippy environments. GAP parameter files can be read by, and used with, ASE, QUIP/quippy, and LAMMPS. Additional information on their use can be found at www.libatoms.org.
dc.identifier.doi10.17863/CAM.25572
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/278614
dc.rightsAttribution 4.0 International (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectmachine learning
dc.subjectmaterials modelling
dc.subjectrandom structure searching
dc.subjectphosphorus
dc.titleResearch data supporting "Data-driven learning and prediction of inorganic crystal structures"
dc.typeDataset
dcterms.formattar.gz
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
rioxxterms.typeOther

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Research Data - Materials Science and Metallurgy