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 9
MADs of the five O—H bond lengths of xylitol with respect to neutron diffraction values using different refinement procedures. The MAD computed using the results of Wieduwilt et al. (2020a

), employing the HAR-ELMO methodology, is shown for comparison purposes.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 5| October 2026|

https://doi.org/10.1107/S160057672600717X

Open

access