topo-metrics

PyPI - Version

Install

# install Julia (if you haven't already)...
curl -fsSL https://install.julialang.org | sh

# install `topo-metrics` package using UV.
uv venv topo-throwaway --python 3.10
source topo-throwaway/bin/activate
uv pip install topo-metrics

Quickstart

>>> from ase.io import read
>>> import topo_metrics as tm
>>>
>>> atoms = read("zeolite-sodalite.cif")
>>> graph = tm.Topology.from_ase(ase_atoms=atoms, cutoff=1.7, remove_types={"O"})
>>> ring_stats = graph.get_clusters()
>>> ring_stats

RingsResults(
  depth=12,
  strong_rings=False,
  ring_size_count=RingSizeCounts(n_rings=46, min=4, max=12),
  VertexSymbol=[4.4.6.6.6.6],
  CARVS={4(2).6(4).12(32)}
)

Documentation

Checkout the documentation for some more detailed examples of the available functionality.

(This is in working progress...)

Citation

If you find topo-metrics helpful for your research, please cite the preprint in which we introduced the CARVS notation:

@misc{nicholas2025amof,
  title         = {The structure and topology of an amorphous metal-organic framework},
  author        = {Nicholas, Thomas C. and Thomas du Toit, Daniel F. and Rosset, Louise A. M. and Proserpio, Davide M. and Goodwin, Andrew L. and Deringer, Volker L.},
  year          = {2025},
  month         = mar,
  eprint        = {2503.24367},
  archivePrefix = {arXiv},
  primaryClass  = {cond-mat.mtrl-sci},
  doi           = {10.48550/arXiv.2503.24367},
  url           = {https://arxiv.org/abs/2503.24367}
}

topo-metrics relies on PeriodicGraphs.jl and the topology-identification routines provided by CrystalNets.jl. If you use topo-metrics in published work, please also cite the CrystalNets.jl companion article:

@article{zoubritzky2022crystalnets,
  title   = {CrystalNets.jl: Identification of Crystal Topologies},
  author  = {Zoubritzky, Lionel and Coudert, Fran{\c{c}}ois-Xavier},
  journal = {SciPost Chem.},
  volume  = {1},
  number  = {2},
  pages   = {005},
  year    = {2022},
  doi     = {10.21468/SciPostChem.1.2.005},
  url     = {https://scipost.org/SciPostChem.1.2.005}
}

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