Crystal Structure Prototype Identification via Element-Mapped Rotation-Invariant Descriptors
TL;DR
A NEP-style descriptor-radial Chebyshev moments plus contracted spherical-harmonic (S-vector) invariants-is computed per type block, and the model classifies each atom into one of 271 AFLOW crystal structure prototypes or the amorphous class.
Abstract
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 plus contracted spherical-harmonic (S-vector) invariants-is computed per type block. The descriptor is rotation-invariant by construction (MLFF-style contraction with analytic normalization constants), so no rotation augmentation is needed. A trainable block-diagonal projection compresses the 316-dimensional raw basis into a 168-dimensional learned descriptor fed to a three-layer MLP. The model classifies each atom into one of 271 AFLOW crystal structure prototypes or the amorphous class (272 classes), reaching 99.38% accuracy on 538,190 per-atom samples. The full pipeline (descriptor extraction + inference) runs on a single CPU core at 3.9 s per 10,000 atoms, making it suitable for website deployment.