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

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

choose version: version 3 - 2023-12-06 (latest) version 2 - 2023-10-13
version 1 - 2023-09-14

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 Scientific 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)