TY - DATA T1 - Mixed MAPbI_(3-x)Br_x database for force field training PY - 2023/09/21 AU - Menno Bokdam UR - DO - 10.4121/21878661.v2 KW - Crystal structure KW - Mixed halide perovskites KW - MAPbI3 KW - MAPbBr3 KW - MAPbI_3-xBr_x KW - density functional theory N2 - <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><p><br></p><p><strong><em>FPdataviewer factsheets</em></strong></p><p><em>A high level overview of the three databases has been generated using the open-source </em><a href="https://github.com/dynamicsolids/FPdataViewer" target="_blank"><em>FPdataViewer </em></a><em>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.</em></p> ER -