MLstructureMining: a machine learning tool for structure identification from X-ray pair distribution functions

Abstract

Synchrotron X-ray techniques are essential for studies of the intrinsic relationship between synthesis, structure, and properties of materials. Modern synchrotrons can produce up to 1 petabyte of data per day. Such amounts of data can speed up materials development, but also comes with a staggering growth in workload, as the data generated must be stored and analyzed. We present an approach for quickly identifying an atomic structure model from pair distribution function (PDF) data from (nano)crystalline materials. Our model, MLstructureMining, uses a tree-based machine learning (ML) classifier. MLstructureMining has been trained to classify chemical structures from a PDF and gives a top-3 accuracy of 99% on simulated PDFs not seen during training, with a total of 6062 possible classes. We also demonstrate that MLstructureMining can identify the chemical structure from experimental PDFs from nanoparticles of CoFe₂O₄ and CeO₂, and we show how it can be used to treat an in situ PDF series collected during Bi₂Fe₄O₉ formation. Additionally, we show how MLstructureMining can be used in combination with the well-known methods, principal component analysis (PCA) and non-negative matrix factorization (NMF) to analyze data from in situ experiments. MLstructureMining thus allows for real-time structure characterization by screening vast quantities of crystallographic information files in seconds.