... | ... | @@ -13,9 +13,9 @@ The tool is based on Compressed-sensing (LASSO performed on a tailor-made featur |
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"Big Data of Materials Science: Critical Role of the Descriptor". L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, and M. Scheffler Phys. Rev. Lett. 114, 105503 (2015) [(Click here for the free access pdf)](http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503)
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By running the tutorial with the default setting, the results of the [Phys. Rev. Lett. 2015](http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503) can be recovered. In particular, by clicking on “View interactive 2D plot”, an interactive structure-map (a chart where different structures are located in different regions of a low-dimensional representation, here two-dimensional) will be opened in a new tab, similar to the figure below (a revised version of Fig. 2 in [PRL 2015](http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503)):
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By running the tutorial with the default setting, the results of the [Phys. Rev. Lett. 2015](http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503) can be recovered. In particular, by clicking on “View interactive 2D plot”, an interactive structure-map (a chart where different structures are located in different regions of a low-dimensional representation, here two-dimensional) will be opened in a new tab, similar to the figure below (an extended version of Fig. 2 in [PRL 2015](http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503)):
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![2016-08-01_ZB_RS3-4](/uploads/692807af92fb7ebc3fd139e4f1a08bca/2016-08-01_ZB_RS3-4.png)
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![2016-08-02_ZB_RS3-1](/uploads/122efe951bbcf55ffdd8e3e3785e728a/2016-08-02_ZB_RS3-1.png)
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In this map the octet binaries are located via the descriptor found by our LASSO+L0 approach. The descriptor is based purely on free-atom data, namely radii of the s and p valence orbitals (rs and rp) of the atomic species and their Ionization Potential and Electron Affinity (IP and EA).
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Materials in the red (blue) region crystallize preferably in the zincblende (rocksalt) structure. The distance to the green line is proportional to the difference in energy between the two structures.
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