Research data supporting "Data-driven learning and prediction of inorganic crystal structures"
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Description
This 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.
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Software / Usage instructions
Crystal 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.
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)