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 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/428049a0-cb40-43d4-bf58-4276ede13402.v2

Dataset

x choose version: version 3 - 2023-12-06 (latest) version 1 - 2023-09-14

• Condensed Matter Physics
• Physical Sciences

density functional theory, DFT, Hubbard U, LaMnO3, machine learning force fields, magnetism, phase transition, SrRuO3

CC BY 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Thies Jansen , Menno Bokdam

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.

• 2023-09-14 first online

• 2023-10-13 published, posted

4TU.ResearchData

INCAR, KPOINTS, POSCAR, ML_ABN files from VASP 6.3

• Netherlands Organisation for Scientific Research (NWO), 14366

University of Twente, Faculty of Science and Technology (TNW), Interfaces and Correlated Electron systems group (ICE) and Computational Chemical Physics group (CCP)