Research data supporting "Data-driven learning and prediction of inorganic crystal structures"
Repository URI
Repository DOI
Change log
Authors
Deringer, VL
Proserpio, Davide M
Pickard, Chris J
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.
Version
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.
Keywords
machine learning, materials modelling, random structure searching, phosphorus
