Magnus Kløve; Sanna Sommer; Bo B. Iversen; Bjørk Hammer; Wilke Dononelli.
Advanced Materials 35 (2023), 2208220
Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid-state chemistry and physics. Pair distribution function (PDF) analysis of X-ray or neutron total scattering data has proven to be a key element in tackling this challenge. However, in most cases, a reliable structural motif is needed as a starting configuration for structure refinements. Here, an algorithm that is able to determine the crystal structure of an unknown compound by means of an on-the-fly trained machine learning model, which combines density functional theory calculations with comparison of calculated and measured PDFs for global optimization in an artificial landscape, is presented. Due to the nature of this landscape, even metastable configurations and stacking disorders can be identified. © 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH.
© 2023 The Authors. Advanced Materials published by Wiley-VCH Gmb