seekpath 2.2.1
A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
Requires Python: >=3.8
Keywords: path, band structure, Brillouin, crystallography, physics, primitive cell, conventional cell

# SeeK-path

Test status for default branch: [![Test status](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/materialscloud-org/seekpath/actions/workflows/ci.yml)

`SeeK-path` is a python module to obtain band paths in the Brillouin zone of crystal structures.

The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](https://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.

## Contents

1. [How to cite](#how-to-cite)
2. [How to install and how to use](#how-to-install-and-how-to-use)
3. [Acknowledgements](#acknowledgements)
4. [License](#license)
5. [Online service/tool](#online-service-tool)

## How to cite

If you use this tool, please cite the following work:

- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, *Band structure diagram paths based on crystallography*, Comp. Mat. Sci. 128, 140 (2017) ([JOURNAL LINK](https://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
- You should also cite [spglib](https://atztogo.github.io/spglib/) that is an essential library used in the implementation: A. Togo, I. Tanaka, "Spglib: a software library for crystal symmetry search", arXiv:1808.01590 (2018) ([spglib arXiv link](https://arxiv.org/abs/1808.01590)).

## How to install and how to use

Please check the SeeK-path [user guide on ReadTheDocs](https://seekpath.readthedocs.io).

## Acknowledgements
The `SeeK-path` package was mainly developed by [Giovanni Pizzi](https://github.com/giovannipizzi) and is now maintained by [Timo Reents](https://github.com/t-reents).

Further Acknowledgements:

- Jae-Mo Lihm: k-point paths for the original unit cell (i.e., the one provided in input by the user) without standardization or symmetrization

## License

The code is open-source (licensed with a MIT license, see LICENSE.txt).

## Online service/tool

In the [tools-seekpath](https://www.github.com/materialscloud-org/tools-seekpath/) repository we also provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live version is hosted on the [Materials Cloud](https://www.materialscloud.org/tools/seekpath/) web portal.

The following is a screenshot of the selection window:

![SeeK-path web service selection window](https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/selector.png)

And the following is a screenshot of the main output window, showing the Brillouin zone, the primitive crystal structure, the coordinates of the k-points and the suggested band path.

![SeeK-path web service main output](https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/mainwindow.png)