DIALS cosym report

The distribution of the unit cell parameters: a vs. b, b vs. c and c vs.a respectively.

Histograms of unit cell parameters, a, b and c.

The results of single-linkage hierarchical clustering on the unit cell parameters using
the Andrews-Bernstein NCDist distance metric (Andrews & Bernstein, 2014). The height at
which two clusters are merged in the dendrogram is a measure of the similarity between
the unit cells in each cluster. A larger separation between two clusters may be
indicative of a higher degree of non-isomorphism between the clusters. Conversely, a
small separation between two clusters suggests that their unit cell parameters are
relatively isomorphous.

A histogram of the values of the Rij matrix of pairwise correlation coefficients. A
unimodal distribution of values may suggest that no indexing ambiguity is evident,
whereas a bimodal distribution can be indicative of the presence of an indexing
ambiguity.

The outcome of the dials.cosym multi-dimensional scaling procedure projected on to two
dimensions. Each point corresponds to an individual data set, or symmetry copy of a data
set. The lengths of the vectors are inversely related to the amount of random error in
each data set, and can be interpreted as an estimate of the CC* values. The angular
separation between any pair, or groups, of vectors is a measure of the systematic
differences between the data sets, for example as a result of an indexing ambiguity,
or the presence of non-isomorphism.