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
Acta Crystallographica
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Figure 8
The neutron PDF of the MnO data (blue curve) measured at 15 K with the best-fit calculated atomic PDF (red) for the MPD No. 41, rhombohedral MnO model from heuristic 2. The difference curve is shown offset below (green). Notice the strong magnetic PDF signal in the difference curve, which did not confuse structure-mining.

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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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