Model dataset 1

Exploring self-sorting outcomes and topology maps in cage-like molecules.

Publication: Systematic exploration of accessible topologies of cage molecules via minimalistic models

Based on building block properties, we have defined accessible topology maps, which give an idea of what cage topology you are likely to get after self-assembly:

Summary of self-sort maps.

chemiscope visualisation

For helping with this, I must thank G. Fraux (@Luthaf), M. Ceriotti and the Cerrioti group. Here is a link to their paper on chemiscope.

Notion database

This is a simple interface where you can map the angles and building block connectivities of interest to stable topologies.

This covers ditopic + tritopic, ditopic + tetratopic and tritopic + tetratopic cage topologies.

Go to Notion link: topology selection dataset v0.0.4

Go to GitHub repository with structure and self-sort images: CGModel repositories