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

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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.
OriginalsprogEngelsk
TidsskriftDigital Discovery
Vol/bind2
Udgave nummer1
Sider (fra-til)69-80
Antal sider12
DOI
StatusUdgivet - 2023

Bibliografisk note

Funding Information:
This work is part of a project that has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 Research and Innovation Programme (grant agreement No. 804066). We are grateful to the Villum Foundation for nancial support through a Villum Young Investigator grant (VKR00015416). Funding from the Danish Ministry of Higher Education and Science through the SMART Lighthouse is gratefully acknowledged. We acknowledge support from the Danish National Research Foundation Center for High Entropy Alloy Catalysis (DNRF 149). Work in the Billinge group was supported by the U.S. National Science Foundation through grant DMREF-1922234.

Publisher Copyright:
© 2023 The Author(s). Published by the Royal Society of Chemistry.

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