Data for: Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials

DOI

The data in this repository support the findings presented in the article "Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using machine-learning interatomic potentials" by Ou et al. The repository contains the training sets, the fitted machine-learning interatomic potentials (MTPs), and the relaxed bulk and grain boundary structures. An automated script to perform the proposed quality-level-based active learning scheme is also provided.

Identifier
DOI https://doi.org/10.18419/darus-4510
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-4510
Provenance
Creator Ou, Yongliang ORCID logo; Ikeda, Yuji ORCID logo; Scholz, Lena ORCID logo; Divinski, Sergiy ORCID logo; Fritzen, Felix ORCID logo; Grabowski, Blazej ORCID logo
Publisher DaRUS
Contributor Ou, Yongliang; Grabowski, Blazej
Publication Year 2024
Funding Reference DFG EXC 2075 - 390740016 ; DFG INST 40/575-1 FUGG - 405998092 ; DFG IK 125/1-1 - 519607530 ; DFG FR 2702/10 - 517847245 ; DFG DI 1419/18-1 - 429191048 ; European Commission info:eu-repo/grantAgreement/EC/H2020/865855
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Ou, Yongliang (University of Stuttgart); Grabowski, Blazej (University of Stuttgart)
Representation
Resource Type Dataset
Format application/octet-stream; application/x-sh; text/plain
Size 11339; 11348; 11334; 11367; 11327; 13195; 13188; 13180; 13160; 13179; 21564; 21539; 21629; 21594; 34683; 34695; 34667; 34663; 34626; 71245; 71205; 71266; 71224; 71236; 146972; 146998; 146983; 147000; 146971; 3815; 3819; 3828; 3824; 3820; 7082; 7079; 7090; 7110; 7074; 7446; 7420; 7434; 7431; 7411; 4058; 2399229; 2354148; 2650922; 2205885
Version 1.0
Discipline Chemistry; Condensed Matter Physics; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics; Theoretical Condensed Matter Physics