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

Datacite citation style:
Menno Bokdam (2023): Mixed MAPbI_(3-x)Br_x database for force field training. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/21878661.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
choose version: 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)

  • 2023-01-16 first online, 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


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