DeepStruc: towards structure solution from pair distribution function data using deep generative models

Structure solution of nanostructured materials that have limited long-range order remains a bottleneck in materials development. We present a deep learning algorithm, DeepStruc, that can solve a simple monometallic nanoparticle structure directly from a Pair Distribution Function (PDF) obtained from total scattering data by using a conditional variational autoencoder. We first apply DeepStruc to PDFs from seven different structure types of monometallic nanoparticles, and show that structures can be solved from both simulated and experimental PDFs, including PDFs from nanoparticles that are not present in the training distribution. We also apply DeepStruc to a system of hcp, fcc and stacking faulted nanoparticles, where DeepStruc recognizes stacking faulted nanoparticles as an interpolation between hcp and fcc nanoparticles and is able to solve stacking faulted structures from PDFs. Our findings suggests that DeepStruc is a step towards a general approach for structure solution of nanomaterials.

Automated summary

In this study, a deep learning algorithm called DeepStruc is introduced for solving the structure of monometallic nanoparticles directly from Pair Distribution Function (PDF) obtained from total scattering data. DeepStruc is able to successfully determine the structures of various monometallic nanoparticles, including those that are not present in the training distribution. Moreover, DeepStruc can also solve the structures of stacking faulted nanoparticles in a system of hcp, fcc, and stacking faulted nanoparticles.