LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of correlated and magnetic compounds: Tuning U in On-The-fly machine learning force fields simulations

doi: 10.4121/428049a0-cb40-43d4-bf58-4276ede13402.v1
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/428049a0-cb40-43d4-bf58-4276ede13402
Datacite citation style:
Jansen, Thies; Menno Bokdam (2023): LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of correlated and magnetic compounds: Tuning U in On-The-fly machine learning force fields simulations. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/428049a0-cb40-43d4-bf58-4276ede13402.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
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

history
  • 2023-09-14 first online, published, posted
publisher
4TU.ResearchData
format
INCAR, KPOINTS, POSCAR, ML_ABN files from VASP 6.3
funding
  • 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 (1)