Recent Research on Manifolds in Commonly Used Atomic Fingerprints and Failure to Machine Learning Four-Body Interactions

Atomic fingerprints are often employed in machine learning situations to characterize atoms’ immediate environs. Encoding information such as link lengths to surrounding atoms or crystal structure coordination numbers is an essential aspect of a structural search strategy that eliminates redundant structures.  The Cartesian Coordinates of the atoms in a system, on the other hand, are […]

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