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.
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()