chic¶
Important
This project is under active development. Until version 1.0.0 is released, breaking changes to the API may occur.
chic
is a Python package for coarse-graining hybrid and inorganic crystals.
Quickstart¶
Install using pip install chic-lib
, and then use
Structure
to begin processing your structure…
… find the nodes, linkers, and underlying net…
>>> struct.get_neighbours_crystalnn()
>>> struct.find_atomic_clusters()
>>> struct.get_coarse_grained_net()
>>> struct.net_to_cif("cag-net.cif")
… and redecorate with a different chemistry…
>>> cag_net = struct.to_net()
>>> cag_net.add_zif_atoms(template="CH3") # methyl-substituted imidazolate
chic
is built upon the pymatgen.core.Structure
class:
>>> struct
Structure Summary
Lattice
abc : 16.8509 16.8509 16.8509
angles : 90.0 90.0 90.0
volume : 4784.860756696228
A : 16.8509 0.0 1.0318200373876067e-15
B : -1.0318200373876067e-15 16.8509 1.0318200373876067e-15
C : 0.0 0.0 16.8509
pbc : True True True
PeriodicSite: H (7.669, 7.093, 15.44) [0.4551, 0.4209, 0.9161]
PeriodicSite: H (7.093, 7.669, 15.44) [0.4209, 0.4551, 0.9161]
[...]
for which all of the usual functionality is available.
Contributing¶
chic
was developed by me, Thomas Nicholas, as part of my PhD research at
the University of Oxford within the Goodwin Group
and the Deringer Group.
During this time, it has been adapted several times over, with new directions
defined by collaborations too (see publications)!
Please do open an issue or pull request on the GitHub repository if you are interested in suggesting new functionality, identifying and/or fixing a bug, or simply want to start a dicussion.