Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential

Hinuma, Y.

doi:10.1107/S2053273325004620

Acta Crystallographica Section A
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Figure 5
(a, b) Computational and (c) experimental U values of Ag₈InSe₆. The displayed quantities and their symbols are the same as experimental data [shown in (c)] by Yamada et al. (2023

). Linear regressions pass through the origin. A point in (a) of Ag3 U₃ at 0.17 is not shown in this vertical scale.

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ISSN: 2053-2733

Volume 81| Part 4| July 2025| Pages 279-293

https://doi.org/10.1107/S2053273325004620

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