Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models

Yang, L.; Juhás, P.; Terban, M.W.; Tucker, M.G.; Billinge, S.J.L.

doi:10.1107/S2053273320002028

Acta Crystallographica Section A
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Figure 2
PDFs from representative satisfactory and unsatisfactory structures from (a), (c) the MPD and (b), (d) the COD. Blue curves are the measured PDF of BaTiO₃ nanoparticles. Red curves are the calculated PDFs after retrieving from the databases using heuristic 1 and automatically fitting to the data (see Section 2

for details). Offsets below in green are the difference curves.

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ISSN: 2053-2733

Volume 76| Part 3| May 2020| Pages 395-409

https://doi.org/10.1107/S2053273320002028

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