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

dataset
posted on 2023-01-16, 10:20 authored by Menno BokdamMenno Bokdam

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)

Funding

This work was sponsored by NWO Domain Science for the use of supercomputing facilities.

History

Publisher

4TU.ResearchData

Format

GZip Compressed Archive of text files

Organizations

University of Twente, Faculty of Science and Technology