Crystal Representation in the Reciprocal Space

TL;DR

This paper introduces a novel 4D reciprocal space representation for crystal structures that captures periodicity and symmetry, enabling improved structure matching and reconstruction tasks.

Contribution

The authors propose a 4D reciprocal space representation using structure factors and spherical harmonics, providing a continuous, symmetry-aware, and rotation-invariant description of crystals.

Findings

Effective in crystal structure matching tasks

Improves reconstruction accuracy

Handles translation and rotational invariance

Abstract

In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables. While this representation is effective for data records and human learning, it lacks one-to-one correspondence between the crystal structure and its representation. This is problematic for many applications, such as crystal structure determination, comparison, and more recently, generative model learning. To address this issue, we propose to represent crystals in a four-dimensional (4D) reciprocal space featured by their Cartesian coordinates and scattering factors, which can naturally handle translation invariance and space group symmetry with the help of structure factors. In order to achieve rotational invariance, the 4D coordinates are then transformed into a power spectrum representation under the orthogonal spherical harmonic and radial basis. Hence, this representation captures both periodicity and symmetry of the crystal structure while also providing a continuous representation of the atomic positions and cell parameters in the direct space. Its effectiveness is demonstrated by applying it to several crystal structure matching and reconstruction tasks.