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Uncovering structure-property relationships of materials by subgroup discovery

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons104343

Goldsmith,  Bryan
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons188983

Boley,  Mario
Theory, Fritz Haber Institute, Max Planck Society;
Databases and Information Systems, MPI for Informatics, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons79525

Vreeken,  Jilles
Databases and Information Systems, MPI for Informatics, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21549

Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Goldsmith, B., Boley, M., Vreeken, J., Scheffler, M., & Ghiringhelli, L. M. (2017). Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics, 19(1): 013031. doi:10.1088/1367-2630/aa57c2.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-937E-C
Abstract
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-science data. Specifically, we will be concerned with data generated by density-functional theory calculations. At first, we demonstrate that SGD can identify physically meaningful models that classify the crystal structures of 82 octet binary (OB) semiconductors as either rocksalt or zincblende. SGD identifies an interpretable two-dimensional model derived from only the atomic radii of valence s and p orbitals that properly classifies the crystal structures for 79 of the 82 OB semiconductors. The SGD framework is subsequently applied to 24 400 configurations of neutral gas-phase gold clusters with 5–14 atoms to discern general patterns between geometrical and physicochemical properties. For example, SGD helps find that van der Waals interactions within gold clusters are linearly correlated with their radius of gyration and are weaker for planar clusters than for nonplanar clusters. Also, a descriptor that predicts a local linear correlation between the chemical hardness and the cluster isomer stability is found for the even-sized gold clusters.