TY - JOUR

T1 - DeepStruc

T2 - towards structure solution from pair distribution function data using deep generative models

AU - Kjær, Emil T.S.

AU - Anker, Andy S.

AU - Weng, Marcus N.

AU - Billinge, Simon J.L.

AU - Selvan, Raghavendra

AU - Jensen, Kirsten M.Ø.

N1 - Publisher Copyright: © 2023 The Author(s). Published by the Royal Society of Chemistry.

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

U2 - 10.1039/d2dd00086e

DO - 10.1039/d2dd00086e

M3 - Journal article

C2 - 36798882

AN - SCOPUS:85166281992

VL - 2

SP - 69

EP - 80

JO - Digital Discovery

JF - Digital Discovery

SN - 2635-098X

IS - 1

ER -