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: 10.4121/02c647b6-c6cb-4e45-b7d5-287853152c47

Menno Bokdam; Lahnsteiner, Jonathan; Rang, Max (2023): CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/02c647b6-c6cb-4e45-b7d5-287853152c47.v1

Dataset

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Condensed Matter Physics
• Physical Sciences
• Chemical Sciences

CsPbBr3, electronic structure database, inorganic hybrid perovskite, Machine Learning Force Field (MLFF), on-the-fly training DFT data

CC BY 4.0

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

by Menno Bokdam , Jonathan Lahnsteiner , Max Rang

CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3

These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3 and higher:

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 structures have been automatically selected during a heating run from 50 to 500 K and the corresponding coordinates, energies, forces and stresses are stored in the ML_AB file. The ML force field generated by regression as implemented in VASP is stored in ML_FF. This file is readable for VASP 6.3 and higher.

The ML_AB file can be used to generate new force fields with the method of the users preference. The open-source FPdataViewer software can be used to read-in the ML_AB file. It also contains a connection to the Atomic Simulation Environment with which descriptors can be generated.

The data set is includes the ML_AB, ML_FF files for the following configurations:

• CsPbBr3 with light Cs masses (m=m_Cs/10)
• CsPbBr3 with normal Cs masses (m=m_Cs)
• CsPbBr3 with heavy Cs masses (m=m_Cs*10)

Eventhough the DFT energy does not depend on the atomic mass, the structural phase space sampled during on-the-fly training can be different.

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.

• 2023-12-15 first online, published, posted

4TU.ResearchData

GZip Compressed Archive of text files, PDF files

• This work was sponsored by NWO Domain Science for the use of supercomputing facilities.

University of Twente, Faculty of Science and Technology and the MESA+ institute for Nanotechnology, Computational Chemical Physics