Data for: Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom

DOI

Data for "Srinivasan, P., Demuriya, D., Grabowski, B. et al. Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom. npj Comput Mater 10, 41 (2024). doi:10.1038/s41524-024-01222-9

The dataset contains three folders:

Data for the four figures in the manuscript. This also includes the thermodynamic properties with different contributions. Nb and 3. TaVCrW: Both these contain the respective MTPs that make up the eMTP, along with the training set for each of the MTPs, the INCAR and KPOINTS used for generating the training data; the Hesse matrices used as reference in the thermodynamic integration; and the free energy contributions in parametrised form.

further details about the dataset can be found in the Methods section of the manuscript.

Identifier
DOI https://doi.org/10.18419/darus-3891
Related Identifier IsCitedBy https://doi.org/10.1038/s41524-024-01222-9
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3891
Provenance
Creator Srinivasan, Prashanth ORCID logo; Demuriya, David; Grabowski, Blazej ORCID logo; Shapeev, Alexander ORCID logo
Publisher DaRUS
Contributor Srinivasan, Prashanth
Publication Year 2024
Funding Reference Alexander von Humboldt foundation ; European Commission info:eu-repo/grantAgreement/EC/H2020/865855 ; DFG INST 40/575-1 FUGG ; SimTech ; DFG KO 5080/3-1 ; DFG GR 3716/6-1 ; DFG RFBR 20-53-12012 ; DFG 429582718 ; MWK
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Srinivasan, Prashanth (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/x-gzip
Size 218333211; 26081443; 63837503
Version 1.0
Discipline Natural Sciences; Physics