Atomic environment fingerprints, or structural descriptors, are used to describe the chemical environment around a reference atom. Encoding information such as bond-lengths to neighboring atoms or coordination numbers, these fingerprints are used, for example, as inputs in machine learning approaches or to eliminate redundant structures in structural searches
Click here for original story, Manifolds in commonly used atomic fingerprints lead to failure in machine-learning four-body interactions
Source: Phys.org