Data for: Microstructural Insights into Fast Ion Transport in Solid Electrolytes via Multiscale Modeling

DOI

The atomistic dataset includes DFT and MD input files, training configurations, and fitted MTPs. The continuum dataset contains the employed geometries, full-field solutions, and effective responses. Scripts for performing quality-level-based local active learning, generating bulk, GB, and polycrystal structures, and analysis are included. Scripts for plotting figures in the related publication are provided.

In addition, an easy-to-use demonstrator is provided for generating voxel-based geometries, performing simulations with FANS and MSUtils, and visualizing the simulation results.

Identifier
DOI https://doi.org/10.18419/DARUS-5959
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5959
Provenance
Creator Ou, Yongliang ORCID logo; Scholz, Lena ORCID logo; Keshav, Sanath ORCID logo; Ikeda, Yuji ORCID logo; Kraft, Marvin ORCID logo; Divinski, Sergiy ORCID logo; Gomez-Bombarelli, Rafael ORCID logo; Zeier, Wolfgang ORCID logo; Fritzen, Felix ORCID logo; Grabowski, Blazej ORCID logo
Publisher DaRUS
Contributor Grabowski, Blazej
Publication Year 2026
Funding Reference DFG EXC 2075 - 390740016 ; DFG 519607530 ; DFG 429191048 ; DFG 517847245 ; DFG 358283783 - SFB 1333 ; DFG 405998092 ; European Commission info:eu-repo/grantAgreement/EC/H2020/865855 ; European Commission info:eu-repo/grantAgreement/EC/HE/101200433 ; High Performance Computing Center Stuttgart ; Erlangen National High Performance Computing Center a102cb ; DFG 440719683
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact Grabowski, Blazej (University of Stuttgart)
Representation
Resource Type Dataset
Format application/zip
Size 3082779612; 175605700; 60223
Version 2.0
Discipline Chemistry; Design; Fine Arts, Music, Theatre and Media Studies; Humanities; Natural Sciences