Learning Lattice Parameters from Powder X-Ray Diffraction Data Using Invariants

Abstract

We present a machine learning (ML) method to determine unit cell parameters from powder X-Ray diffraction (XRD) data using a novel invariant lattice representation. In ML, the data representation used can have a substantial impact on the prediction quality. Previous approaches have directly predicted lattice parameters ($a,b,c,\alpha,\beta,\gamma$) from XRD inputs. However, these parameters depend strongly on the unit cell reduction or convention used. In this work, we construct an invariant representation of the reciprocal lattice that is independent of primitive cell convention, based on the bispectrum--a descriptor built from spherical harmonic projections of lattice points. The calculation of the lattice bispectrum is differentiable, and we demonstrate how to invert it using a dynamic programming approach. We show that when fixing ML model architecture, using the lattice bispectrum as the ML target rather than the unit cell parameters leads to more accurate lattice parameter predictions. For example, using the MP-20 dataset, the bispectrum reduces length mean absolute percentage error (MAPE) from 11.18% to 2.44% and angle MAPE from 12.74% to 3.07% compared to direct prediction with the same model architecture. We additionally benchmark our approach against pre-existing XRD to crystal structure models such as Crystalyze and assess its performance on the experimental RRUFF dataset. Beyond unit cell representation, we anticipate this invariant lattice representation could serve more broadly as a geometry-aware target for other crystallographic machine learning tasks such as structure generation.