A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
######### SeeK-path #########
Test status for default branch: |continuousintegration|
.. |continuousintegration| image:: https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg :target: https://github.com/giovannipizzi/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. Moreover, the Bravais lattice is detected
properly using the spacegroup symmetry. Also the suggested band path provided
in the HPKOT paper is returned.
Systems without time-reversal and inversion-symmetry are also properly
taken into account.
.. contents::
.. section-numbering::
If you use this tool, please cite the following work:
JOURNAL LINK, arXiv link).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_).Please check the SeeK-path user guide on ReadTheDocs_.
The code is open-source (licensed with a MIT license, see LICENSE.txt).
In the tools-seekpath_ repository we also provide the code to deploy a 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_ web portal.
The following is a screenshot of the selection window:
.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/selector.png :alt: SeeK-path web service selection window :width: 50% :align: center
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.
.. image:: https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/mainwindow.png :alt: SeeK-path web service main output :width: 50% :align: center
.. _HPKOT paper: http://dx.doi.org/10.1016/j.commatsci.2016.10.015 .. _JOURNAL LINK: http://dx.doi.org/10.1016/j.commatsci.2016.10.015 .. _arXiv link: https://arxiv.org/abs/1602.06402 .. _spglib: http://atztogo.github.io/spglib/ .. _Materials Cloud: http://www.materialscloud.org/tools/seekpath/ .. _docker hub: https://hub.docker.com/r/giovannipizzi/seekpath/ .. _user guide on ReadTheDocs: http://seekpath.readthedocs.io .. _spglib arXiv link: https://arxiv.org/abs/1808.01590 .. _tools-seekpath: http://www.github.com/materialscloud-org/tools-seekpath/
FAQs
A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
We found that seekpath demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 1 open source maintainer collaborating on the project.
Did you know?
Socket for GitHub automatically highlights issues in each pull request and monitors the health of all your open source dependencies. Discover the contents of your packages and block harmful activity before you install or update your dependencies.
Security News
PyPI confirms no security flaws were exploited in the Ultralytics supply chain attack and highlights improvements for safer package publishing.
Security News
Research
The Socket Research Team breaks down a malicious wrapper package that uses obfuscation to harvest credentials and exfiltrate sensitive data.
Research
Security News
Attackers used a malicious npm package typosquatting a popular ESLint plugin to steal sensitive data, execute commands, and exploit developer systems.