Manifold of constant SOAP fingerprint (IMAGE)
Caption
In Figure 1, the central panel shows trajectories of a rotation and translation-free movement of the methane molecule on a manifold of quasi constant SOAP fingerprint. The blue points in the right panel show the fingerprint distances for configurations on this manifold. The fact that they are quasi zero indicates that the SOAP fingerprint is quasi constant. An alternative Overlap Matrix (OM) fingerprint recognizes however the structural differences. The red points show the much larger SOAP fingerprint distances for other movements with smaller or similar atomic displacements. The left panel shows the machine learning capabilities for a torsional energy. The torsional angles change on the manifold, but since the fingerprint is quasi constant the torsional energies on the manifold are also quasi constant (blue points) and do therefore not capture the correct variation of the torsional energy. For the points off the manifold, shown in green/yellow, the variation of the torsional energy can however be well tracked.
Credit
@UniBasel Stefan Goedecker
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