Replication Data for: A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix - Dataset - B2FIND

Dataset

Replication Data for: A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix

DOI

This archive for reproducibility contains the datasets used to train the models, a small script to read the datasets, and the finest model.

More information can be found in the README.md.

Identifier
DOI	https://doi.org/10.18419/DARUS-4902
Metadata Access	https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-4902

Provenance
Creator	Zhang, Liwei ; Mazzeo, Patrizia ; Nottoli, Michele ; Cignoni, Edoardo ; Cupellini, Lorenzo ; Stamm, Benjamin (ORCID: 0000-0003-3375-483X)
Publisher	DaRUS
Contributor	Stamm, Benjamin
Publication Year	2025
Funding Reference	DFG EXC 2075 - 390740016 ; DFG 442047500 - SFB 1481
Rights	CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess	true
Contact	Stamm, Benjamin (University of Stuttgart)

Representation
Resource Type	Dataset
Format	application/gzip; application/x-tar; text/plain
Size	19643570918; 15319040; 40254883840; 1988; 3864
Version	2.0
Discipline	Chemistry; Mathematics; Natural Sciences