Mixed MAPbI_(3-x)Br_x database for force field training

doi: 10.4121/21878661.v2
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: 10.4121/21878661
Datacite citation style:
Menno Bokdam (2023): Mixed MAPbI_(3-x)Br_x database for force field training. Version 2. 4TU.ResearchData. dataset. https://doi.org/10.4121/21878661.v2
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version 2 - 2023-09-21 (latest)
version 1 - 2023-01-16

Crystal structures obtained during the on-the-fly MLFF heating molecular dynamics simulations of the MAPbX3 (X=I,Br) and its mix MAPbI1.5Br1.5 hybrid perovskites of Fykouras et.al.

The automatically picked up reference structures set creates a minimal training database (containing total energies, forces, stress tensors and atomic coordinates) for machine-learning or classical force field development. See the README file for details about the structure and the applied electronic structure method.

Data related to paper: Fykouras K., Lahnsteiner J., Leopold N., Tinnemans P., Panzer F., de Wijs G. A. ,Bokdam M., Grueninger H., and Kentgens A., "Disorder to order: how halide mixing in MAPbI3-xBrx perovskites restricts MA dynamics" ....... (2023)

FPdataviewer factsheets

A high level overview of the three 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.

  • 2023-01-16 first online
  • 2023-09-21 published, posted
GZip Compressed Archive of text files
  • This work was sponsored by NWO Domain Science for the use of supercomputing facilities.
University of Twente, Faculty of Science and Technology


files (7)