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Figure 2
A general overview of the PAC algorithm, which consists of a progressive series of alignments to optimize RMSDN between superimposed clusters with N molecules. The six basic steps for the algorithm are listed in the flow chart on the left, with crystal alignments emphasized as superimposed images on the right. This example comparison was performed using single linkage to prioritize the addition of molecules into the clusters. The RMSD between similar crystals improves as the alignment progresses.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 6| December 2022| Pages 1528-1537
https://doi.org/10.1107/S1600576722009670
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