Mixed MAPbI_(3-x)Br_x database for force field training
doi: 10.4121/21878661
CC BY 4.0Crystal 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)
FPdataviewer factsheets
A high level overview of the three databases has been generated using the open-source FPdataViewer 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.
- 2023-01-16 first online
- 2023-09-21 published, posted
- This work was sponsored by NWO Domain Science for the use of supercomputing facilities.
DATA
- 6,044 bytesMD5:
b2dd1ea1e7e2e48489a4473abf7c71adREADME.MB - 10,533,953 bytesMD5:
635f267a98b96348598d48506167493bfactsheet_ML_ABCAR-MAPbBr3.pdf - 30,453,994 bytesMD5:
24b40c7f9b9bbaace514443f46d09d98factsheet_ML_ABCAR-MAPbI1.5Br1.5.pdf - 9,897,882 bytesMD5:
9588e3745cc81653d9beb59dde062eccfactsheet_ML_ABCAR-MAPbI3.pdf - 4,944,446 bytesMD5:
376fa0927519d8f9bfe4e39aa00591edML_ABCAR-MAPbBr3.gz - 18,933,601 bytesMD5:
4fa3fed1dd2dbd04d405b6b580c8686dML_ABCAR-MAPbI1.5Br1.5.gz - 4,503,604 bytesMD5:
af4c5958f961e16188bb314522bff232ML_ABCAR-MAPbI3.gz -
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