Fig. 1: Energy–structure–function maps.
From: Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals
a–f Crystal structure prediction energy–density plots for the molecular building blocks shown in the figure: TH1 (a), TH2 (b), TH3 (c), TH4 (d), TH5 (e) and T2 (f). Each point corresponds to a computed crystal structure. The symbols are colour coded by the dimensionality of the pore channels, assessed using a probe radius of 1.7 Å; see Supplementary Fig. 1 for alternative plots with shuffled plotting orders for the points. Molecules TH1–4 each have two isomers arising from the arrangement of the hydrogen-bonding moieties on the triptycene core; only the higher-symmetry isomers were considered here. Arrows indicate the spikes that are referred to in the text.
