Minimalistic MAPbX3 database for force field training
doi: 10.4121/14710323.v1
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doi: 10.4121/14710323
doi: 10.4121/14710323
Datacite citation style:
Menno Bokdam (2021): Minimalistic MAPbX3 database for force field training. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/14710323.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset
CC BY-NC 4.0Crystal 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, 21077–21086
history
- 2021-06-25 first online, published, posted
publisher
4TU.ResearchData
associated peer-reviewed publication
Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX3 (X = I, Br, Cl) Perovskites
organizations
University of Twente, Faculty of Science and Technology
DATA
files (7)
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3b7bf36782b57b5826fe2cf2d160d675README.MB -
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99732457b71d4e37a0f7a8902bcd8f51ML_ABCAR-MAPbBr3-sB.gz -
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61ad17a390a516d8d461926afe501ca8ML_ABCAR-MAPbCl3-sA.gz -
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110f4fdeb8d7ec8480e1617b2871f0b9ML_ABCAR-MAPbCl3-sB.gz -
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8,709,392 bytesMD5:
6fb588f373bfc0d3f5b43432e071efa8ML_ABCAR-MAPbI3-sB.gz - download all files (zip)
43,758,798 bytes unzipped
