############## tools-seekpath ##############

.. image:: https://raw.githubusercontent.com/materialscloud-org/mcloud-badge/main/badges/img/mcloud_badge_tools.svg :target: https://www.materialscloud.org/work/tools/seekpath :alt: Materials Cloud Tool Seekpath

In this repository we provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live demo is currently hosted on the Materials Cloud_ web portal.

This tool leverages seekpath, a python module to obtain and visualize 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.

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=========== 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, arXiv link).
• You should also cite spglib_ that is an essential library used in the implementation.

============ Contributors

• Tiziano Müller (UZH, Switzerland) for the CP2K input file generator and added a number of new input formats (XYZ, PDB, ...)
• Hung Pham (University of Minnesota, USA) for the CRYSTAL and VASP input file generators

======= License

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

=================== Online service/tool

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

========================================= Docker image and running the tool locally

Docker images are automatically built and hosted on DockerHub under the repository materialscloud/tools-seekpath_.

If you want to run locally the latest version, you can execute::

docker pull materialscloud/tools-seekpath:latest docker run -p 8092:80 materialscloud/tools-seekpath:latest

and then connect to http://localhost:8092 with your browser.

.. _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: https://www.materialscloud.org/tools/seekpath .. _seekpath: http://www.github.com/giovannipizzi/seekpath/ .. _DockerHub under the repository materialscloud/tools-seekpath: https://hub.docker.com/repository/docker/materialscloud/tools-seekpath