Crystal Structure Prototype Identification via Element-Mapped Rotation-Invariant Descriptors

We present a method for identifying crystal structure prototypes from local atomic environments.

We present a method for identifying crystal structure prototypes from local atomic environments. A center atom and its neighbors within a distance-normalized cutoff are mapped to anonymous element types (A/B/C/D) by proximity, and a NEP-style descriptor-radial Chebyshev moments…