All grand-canonical Monte-Carlo simulations for the reference dataset were performed using the RASPA code, 105 describing the force-field as a rigid framework with the UFF forcefield 106 and a cutoff of 12 Å, whereby we correct for the truncation using analytical tail-corrections. 107 Simulations were orchestrated using the AiiDA computational infrastructure. InertialShapeFactor shortcut for the inertial shape factor descriptor 114,118 implemented in RDKit. LSOP local structure order parameters (LSOP), modified approach from Zimmermann and Jain Here we place a site at the center of mass and then compute the LSOPs around this site. In this way, we attempt to capture the shapes of full building blocks. PHVect vectorization of persistence diagrams using Gaussian mixture models, 74,75 computes using the pervect 126 library.