Data for: High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

DOI

Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI: 10.1038/s41524-022-00956-8 (2023)

This data set contains - the training sets (VASP files), - the low moment-tensor-potentials (MTPs) and high-MTPs, - the effective quasiharmonic (QH) potentials, - the free energies, - and the final thermodynamic database (properties) for the four unaries: Nb bcc PBE, Ni fcc PBE, Al fcc PBE, Al fcc LDA, Mg hcp PBE, and Mg hcp LDA. (niobium, nickel, aluminum, and magnesium)

A flowchart and step-by-step methodology are provided in the Supplementary Information of the publication, and a short method in its main text, for the reproduction of the results.

VASP, 5.3.5

MLIP (Machine-Learning Interatomic Potentials), 2

Phonopy, 2.15

Hiphive, 0.7.1

LAMMPS, 23 Jun 2022

Identifier
DOI https://doi.org/10.18419/darus-3239
Related Identifier IsCitedBy https://doi.org/10.1038/s41524-022-00956-8
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3239
Provenance
Creator Jung, Jong Hyun (ORCID: 0000-0002-2409-975X); Srinivasan, Prashanth ORCID logo; Forslund, Axel ORCID logo; Grabowski, Blazej ORCID logo
Publisher DaRUS
Contributor Grabowski, Blazej
Publication Year 2023
Funding Reference European Commission info:eu-repo/grantAgreement/EC/H2020/865855 ; DFG INST 40/575-1 FUGG ; DFG EXC 2075 - 390740016 ; Alexander von Humboldt Foundation Postdoctoral Fellowship Program
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Grabowski, Blazej (University of Stuttgart)
Representation
Resource Type Dataset
Format application/x-gzip; text/plain
Size 69934175; 67007939; 30059361; 54461017; 97250167; 124954109; 73740; 73762; 73032; 73057; 228679; 141745
Version 1.0
Discipline Chemistry; Natural Sciences