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Publication date: Sep 17, 2021
This dataset contains three sets of CH4 geometries that are distorted along special directions, to reveal the sensitivity to atomic displacements of structural descriptors used in machine-learning applications. The structures are stored in a format that can be visualized on http://chemiscope.org, and contain also DFT-computed energies, as well as the sensitivity analysis of four different kinds of features.
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File name | Size | Description |
---|---|---|
asymmetric_ch4.chemiscope.json.gz
MD5md5:92e76339ffd8b20ef12d634475910a4e
Visualize on Chemiscope
|
62.5 KiB | 2d manifold around random asymmetric structure |
symmetric_ch4.chemiscope.json.gz
MD5md5:df08fd38bd82b76ab2349ffe78f70c9a
Visualize on Chemiscope
|
41.3 KiB | 2d manifold around ground state |
degenerate_ch4.chemiscope.json.gz
MD5md5:d5bfbe6afd3133945498006f1830cb00
Visualize on Chemiscope
|
58.1 KiB | 2d manifold around degenerate structure |
readme.txt
MD5md5:42ac35280baa1bac75249d65577e966b
|
1.5 KiB | readme |
2021.149 (version v1) [This version] | Sep 17, 2021 | DOI10.24435/materialscloud:7z-g6 |