Fig. 2. Map of the pore geometry of MOFs.

To project the geometric descriptor space of MOFs to a 2D map we use the t-distributed stochastic neighbour embedding (t-SNE)⁶⁷ method (see Supplementary Note 6 for principal component analysis (PCA)). The t-SNE method preserves local similarity, ensuring similar structures are mapped close to each other in two dimensions. a The current design space colour coded with the largest included sphere. In (b), (c), and (d), the green, blue and red dots are representing the materials in the CoRE-2019, BW-DB and ToBaCCo databases, respectively, which are overlaid on the design space represented in grey. PCA plots show a similar distribution of databases (see Supplementary Note 6).