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Figure 2
(a) Theoretical 1-RDM computed along the path given in Fig. 1[link]. The upper portion of the matrix gives the isolated-molecule case. The lower portion corresponds to the periodic ab initio calculation used for generating the artificial data. (b) The upper portion gives the 1-RDM model refined using only 0 K XRSFs. The lower portion shows the same model but refined using a combination of noisy DCPs and XRSFs (at 52 K). Contours (positive solid blue) are every ±0.01 × 2n e Å−3, with [n\in{\bb N}].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 81| Part 2| April 2025| Pages 168-180
https://doi.org/10.1107/S2052520625000782
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