Minimalistic MAPbX3 database for force field training

doi: 10.4121/14710323.v1
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: 10.4121/14710323
Datacite citation style:
Menno Bokdam (2021): Minimalistic MAPbX3 database for force field training. Version 1. 4TU.ResearchData. dataset.
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Crystal structures obtained during the on-the-fly MLFF heating molecular dynamics simulations of the MAPbX3 (X=I,Br,Cl) hybrid perovskites of Bokdam

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. It contains orthorhombic, tetragonal and cubic phase crystal structures.

Data related to paper: J. Phys. Chem. C 2021, 125, 38, 21077–21086

  • 2021-06-25 first online, published, posted
University of Twente, Faculty of Science and Technology


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