cff-version: 1.2.0
abstract: "<p>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.</p>
<p>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.</p>
<p><br></p>
<p><em>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)</em></p>"
authors:
  - family-names: Bokdam
    given-names: Menno
title: "Mixed MAPbI_(3-x)Br_x database for force field training"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/21878661.v1
license: CC BY 4.0
date-released: 2023-01-16