Principal Component Analysis (PCA), from scikit-learn and implemented by this module, allows one to determine the best-fitting vector set for a large database of symmetrybanded vectors, showing similarity to the low-frequency vibrational modes which can be calculated. PCA can be a method of relating the distortional magnitude to atom positions bidirectionally. SCSD PCA is included in scsd.py; this taps a rich vein of structural insight when considering multiple structures, allowing the investigator a method of clustering and sampling similar molecular shapes. For example, in a comparison of BODIPY (boron dipyrromethene) molecular compounds ( ), substitution of a 1,3,5,7-tetramethyl-moiety (1b) may seem to have little effect on the structure compared to the unsubstituted comparators (Figure ). However, these two motifs can be separated into two clusters by a two-component model in A1 symmetry of the BODIPY core (Figure and SI 3.1). Real insight can be gained by numerical analysis of many structures, and, hopefully, these tools bring that analysis into the realm of the non-specialist. Should we subscribe to the axiom that each of the crystallographically-determined positions for a given component are a near-random sampling of the vibrations accessed by the canonical structure, these principal components accurately represent the measured vibrational structure of molecules, something unattainable by direct measurement previously. In some irreducible representations, symmetric molecular components exhibit a clear signal for spontaneous dissymmetry; investigation of this behavior is ongoing. Space group symmetry can clash with approximate point group near-symmetry of crystallographically-inequivalent fragments; the constraints imposed upon measurement should be considered in the reporting of these values, especially those that would impose strict coplanarity of components, and corresponding zero SCSD values. ) principal components of structural decomposition in BODIPY compounds (1) -two distinct but overlapping clusters of symmetry coordinate vectors represent those with a 1,3,5,7tetramethyl substructure (1b, blue) from those without this substructure, including 1a (red).