Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments

Landeros-Rivera, B.; Kleemiss, F.

doi:10.1107/S160057672600717X

Figure 3
Average values of the ADP similarity index for different HAR refinements compared with the neutron reference structure. The average across all atoms is shown in blue, hydrogen atoms in orange and non-hydrogen atoms in green.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 5| October 2026|

https://doi.org/10.1107/S160057672600717X

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