Coarse-graining Hybrid Inorganic Crystals.
Getting started
Install with pip install chic-lib, and you're ready to go!
By way of a quick example, ZIF-8 (CSD RefCode: FAWCEN) can be coarse-grained by running:
from chic import Structure
# read in structure and delete oxygen from the pores.
struct = Structure.from_cif("ZIF-8-sod.cif")
struct.remove_sites_by_symbol("O")
# compute neighbour list, find atomic clusters, and coarse-grain.
struct.get_neighbours_crystalnn()
struct.find_atomic_clusters()
struct.get_coarse_grained_net()
# export structure as TopoCIF.
struct.net_to_cif('ZIF-8-sod-cg.cif', write_bonds=True, name='ZIF-8-cg')
Head over to the chic docs to see examples and more details!
ToDo list
- Add docs.
- Add simple distance cut-off algorithm for neighbour list building.
- Add custom implementation of optimised CrystalNN algorithm.
- Integrate back-mapping code.
- Integrate extraction of local energies from LAMMPS dump format.
- Add registry to Net class for easier future development beyond ZIFs.
Authors
Thomas C. Nicholas
1 maintainer
Metadata
1 maintainer
Release files for chic-lib 0.1.19
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| chic_lib-0.1.19-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 207.8 kB
Release files / chic_lib-0.1.19.tar.gz
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