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.
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