Coarse-graining

Coarse-graining MOFs was at the heart of the chic development. This can be performed with just a few lines of code.

First, we can load the structure and remove the oxygen from the pores.

>>> from chic import Structure
>>> struct = Structure.from_cif("ZIF-8-sod.cif")
>>> struct.remove_sites_by_symbol("O")

Then, we can identify connected atoms, group them into atomic clusters (i.e. nodes and linkers), and reduce the structure to it’s underyling net:

>>> struct.get_neighbours_crystalnn()
>>> struct.find_atomic_clusters()
>>> struct.get_coarse_grained_net()