LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of LaMnO3 and SrRuO3 from DFT+U based machine learning force fields simulations
DOI: 10.4121/428049a0-cb40-43d4-bf58-4276ede13402
Datacite citation style
Dataset
This data set contains the collection of ab initio data (ML_ABN) from calculations done on LaMnO3 and SrRuO3. From the paper: Jansen T., Brocks G., Bokdam M. Phys. Rev. B 2023
These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3:
Jinnouchi R., Lahnsteiner J., Karsai F., Kresse G., Bokdam M., "Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference", Phys. Rev. Lett. 122, 225701, (2019)
The data set is .zip file including the ML_ABN, INCAR, POSCAR, KPOINTS and ML_REG files for the following configurations:
- LaMnO3 in the AFM configuration for U = 0,1,2 and 3.5 eV,
- LaMnO3 with U = 3.5 eV for an intial FM and non-spin polzarized configuration.
- SrRuO3 in FM configuration with U,J = 2, 0.6 eV and U = J = 0 eV
FPdataviewer factsheets
A high level overview of the ML_AB databases has been generated using the open-source FPdataViewer software. Each pdf file contains statistics related to the structures, energies and forces stored in the databases. The factsheet can be used to get a quick overview of the data stored in the database.
History
- 2023-09-14 first online
- 2023-12-06 published, posted
Publisher
4TU.ResearchDataFormat
INCAR, KPOINTS, POSCAR, ML_ABN files from VASP 6.3Associated peer-reviewed publication
Phase transitions of LaMnO3 and SrRuO3 from DFT+U based machine learning force fields simulationsFunding
- Netherlands Organisation for Scientiļ¬c Research (NWO), 14366
Organizations
University of Twente, Faculty of Science and Technology (TNW), Interfaces and Correlated Electron systems group (ICE) and Computational Chemical Physics group (CCP)DATA
Files (8)
- 6,487,427 bytesMD5:
51cd4e1ca3f423e983aea0756a69fc99factsheet_ML_AB_LaMnO3-U-0_AFM.pdf - 6,565,474 bytesMD5:
eb832200d330a93304fd2a5c20d6684efactsheet_ML_AB_LaMnO3-U-1_AFM.pdf - 7,027,396 bytesMD5:
b3bbd47976bde4b870629d62cdc9c938factsheet_ML_AB_LaMnO3-U-2_AFM.pdf - 8,677,013 bytesMD5:
6be4803ffe18ebbd939350b6e5caf265factsheet_ML_AB_LaMnO3-U-3p5_AFM.pdf - 7,251,693 bytesMD5:
b3f62118a997826d23994c666a6c6a1cfactsheet_ML_AB_LaMnO3-U-3p5_FM.pdf - 7,291,634 bytesMD5:
95111743f760678bd4d4bcb71668e948factsheet_ML_AB_LaMnO3-U-3p5_nonspinpolarized.pdf - 5,700,117 bytesMD5:
7431708006416adb299a9af7e6957a88factsheet_ML_AB_SrRuO3_U-0_J-0_FM.pdf - 23,956,679 bytesMD5:
c29ef337f93cc7cb26cd97ee753ea88aJansen_prb2023_dataset.zip -
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