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SeeK-path

  • Openness:3 ★★★
  • Document quality:3 ★★★

A tool for generating wavevector paths in band calculations of solids. It identifies high-symmetry points in reciprocal space based on the symmetry of the crystal and provides a standardized “path” connecting them. It supports various crystal structure formats (such as POSCAR and CIF) and is compatible with many electronic structure calculation software (e.g., VASP, Quantum ESPRESSO, ABINIT). A web-based interface is also available.

Information
Last Update:2025/05/28

Official site

https://github.com/giovannipizzi/seekpath

License

MIT license

Availability

Linux, Mac, Windows
Core Developers

Giovanni Pizzi (Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne)

Yoyo Hinuma (Department of Materials Science and Engineering, Kyoto University, Center for Materials Research by Information Integration, National Institute for Materials Science)

et al.
Target substance/model

Crystals
Physical quantities that can be computed

K-Path in the wavenumber space
Related App
Related keywords
Document

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: A. Togo, I. Tanaka, “Spglib: a software library for crystal symmetry search”, arXiv:1808.01590 (2018) (spglib arXiv link).
Other

Web interface: https://www.materialscloud.org/work/tools/seekpath
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