The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/14710323

Menno Bokdam (2021): Minimalistic MAPbX3 database for force field training. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/14710323.v1

Dataset

• Physical Chemistry (incl. Structural)
• Condensed Matter Physics

crystal structure databases, hybrid perovskites, Machine Learning Force Fields, MAPbBr3, MAPbCl3, MAPbI3

CC BY-NC 4.0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Menno Bokdam

Crystal structures obtained during the on-the-fly MLFF heating molecular dynamics simulations of the MAPbX3 (X=I,Br,Cl) hybrid perovskites of Bokdam 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. It contains orthorhombic, tetragonal and cubic phase crystal structures.
Data related to paper: J. Phys. Chem. C 2021, 125, 38, 21077–21086https://doi.org/10.1021/acs.jpcc.1c06835

• 2021-06-25 first online, published, posted

4TU.ResearchData

Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX3 (X = I, Br, Cl) Perovskites

University of Twente, Faculty of Science and Technology