Contents
About
ions is a python library made for studying crystalline ionic conductors
Installation
pip install ions
or
git clone https://github.com/dembart/ions
cd ions
pip install .
Minimal usage examples:
Note: The last library update was not systematically tested. Errors are expected. Be careful.
Inequivalent ionic jumps (edges) forming a percolating network
from ase.io import read
from ions import Percolator
file = '/Users/artemdembitskiy/Downloads/LiFePO4.cif'
atoms = read(file)
pl = Percolator(atoms, mobile_specie='Li', upper_bound=5.0)
bottleneck_radius = 0.5
mincut, maxdim = pl.mincut_maxdim(bottleneck_radius)
print(f'Maximum percolation dimensionality: {maxdim}')
print(f'Jump distance cutoff: {mincut} angstrom', '\n')
edges = pl.unique_edges(mincut, bottleneck_radius, method = 'naive')
print(f'Inequivalent edges forming {maxdim}D percolating network:')
print(edges)
Maximum percolation dimensionality: 2
Jump distance cutoff: 4.755859375 angstrom
Inequivalent edges forming 2D percolating network:
[[ 0 3 0 -1 0]
[ 0 0 -1 0 0]]
Notebooks
- Percolations barriers from nudged elastic band (NEB) calculations using universal machine learning interatomic potentials (UMLIPS)
- Available data
How to cite
If you use the library consider citing the following paper:
@article{dembitskiy2025benchmarking,
title={Benchmarking machine learning models for predicting lithium ion migration},
author={Dembitskiy, Artem D and Humonen, Innokentiy S and Eremin, Roman A and Aksyonov, Dmitry A and Fedotov, Stanislav S and Budennyy, Semen A},
journal={npj Computational Materials},
volume={11},
number={1},
pages={131},
year={2025},
publisher={Nature Publishing Group UK London}
}
1 maintainer
Release files for ions 0.5.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ions-0.5.1.tar.gz | 133.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| ions-0.5.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size:270.4 kB
Release files / ions-0.5.1.tar.gz
| Download URL | ions-0.5.1.tar.gz |
|---|---|
| Size | 133.0 kB |
| Tags | Source |
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Release files / ions-0.5.1-py3-none-any.whl
| Download URL | ions-0.5.1-py3-none-any.whl |
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| Size | 137.4 kB |
| Tags | Python 3 |
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