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

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)