CuXASNet: Rapid and Accurate Prediction of Copper L-edge X-Ray Absorption Spectra Using Machine Learning

TL;DR

CuXASNet is a neural network model that rapidly predicts copper L-edge X-ray absorption spectra with accuracy comparable to traditional simulation methods, enabling fast screening of atomic structures.

Contribution

The paper introduces CuXASNet, a machine learning model that accurately predicts Cu L-edge XAS spectra from atomic structures, replacing slower simulation codes.

Findings

CuXASNet achieves an average MAE of 0.125 in spectrum prediction.

The model's predictions have a Spearman's correlation coefficient of 0.891.

CuXASNet's accuracy is comparable to FEFF9 simulations.

Abstract

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu L-edge X-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated spectra from FEFF9 at the multiple scattering level of theory, and can predict the L3 and L2 edges for Cu sites to quantitative accuracy. To validate our approach, we compare 14 experimental spectra extracted from the literature with the predictions of CuXASNet. The agreement of CuXASNet with experiments is shown by an average MAE of 0.125 and an average Spearman's correlation coefficient of 0.891, which is comparable to FEFF9's values of 0.131 and 0.898 for the same metrics. As such, CuXASNet can rapidly generate a large number of L-edge XAS spectra at the same accuracy as FEFF9 simulations. This can be used as a drop-in replacement for multiple scattering codes for fast screening of candidate atomic structure models of a measured system. This model establishes a general framework for Cu XAS prediction, and can be extended to more computationally expensive levels of theory and to other transition metal L-edges.