TY - DATA
T1 - Mixed MAPbI_(3-x)Br_x database for force field training
PY - 2023/01/16
AU - Menno Bokdam
UR - https://data.4tu.nl/articles/dataset/Mixed_MAPbI_3-x_Br_x_database_for_force_field_training/21878661/1
DO - 10.4121/21878661.v1
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>
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<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>
ER -