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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|62.5 KiB||2d manifold around random asymmetric structure|
|41.3 KiB||2d manifold around ground state|
|58.1 KiB||2d manifold around degenerate structure|