Pure Magnesium DFT calculations for interatomic potential fitting

DOI

This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun Yin, Markus Stricker and William A. Curtin for fitting a neural network potential with Behler-Parrinello symmetry functions. Binglun Yin carried out the calculation.

Identifier
DOI https://doi.org/10.24435/materialscloud:2020.0046/v1
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:z9-89
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:381
Provenance
Creator Yin, Binglun; Stricker, Markus; Curtin, W.A.
Publisher Materials Cloud
Contributor Yin, Binglun; Stricker, Markus; Curtin, W.A.
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/x-xz; text/markdown
Discipline Materials Science and Engineering