seekpath

What it is and what it does

SeeK-path is a Python module that computes optimal band structure paths through the Brillouin zone for any crystal structure. It automatically detects the Bravais lattice type using spacegroup symmetry, assigns k-point labels following the HPKOT crystallographic convention, and suggests a standard band path for electronic structure calculations. The package handles systems without time-reversal or inversion symmetry correctly.

The module is designed for computational materials scientists and physicists preparing band structure calculations. It takes a crystal structure as input (typically from materials simulation software) and returns the high-symmetry k-points and recommended path, eliminating manual lookup of crystallographic conventions and reducing errors in band structure workflows.

Use it for:

• Preparing band structure calculations by automatically generating k-point paths for DFT codes like VASP or Quantum ESPRESSO.
• Identifying high-symmetry points and their labels for any crystal structure without manual crystallographic lookup.
• Standardizing band structure workflows across different research groups by applying consistent HPKOT conventions.
• Detecting and handling symmetry-breaking systems (no inversion or time-reversal symmetry) correctly in band path generation.
• Visualizing primitive cells and Brillouin zones alongside computed band paths via the online Materials Cloud tool.

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

SeeK-path generates optimal k-point band paths in the Brillouin zone for crystal structures, automatically detecting Bravais lattice type and applying crystallographic conventions to label high-symmetry points.

Yes. SeeK-path is actively maintained, has no known vulnerabilities, carries a permissive MIT license, and solves a well-defined problem in computational materials science. The low install friction and minimal dependencies make it a safe addition to materials simulation workflows. Install it if you routinely prepare band structure calculations.

Install

seekpath on PyPI

pip install seekpath

uv add seekpath

poetry add seekpath

Installing seekpath

Before you install

Low friction: pure Python wheel with only numpy and spglib as runtime dependencies. Actively maintained with recent commits and no known vulnerabilities.

License in practice

MIT license (permissive) means you can use, modify, and redistribute this package with minimal restrictions in both open-source and commercial projects.

Quickstart

pip install seekpath

import seekpath
result = seekpath.get_path(structure)

Requires a crystal structure object (typically from ASE or similar materials science library); seekpath itself does not parse structure files.

Verify before relying

• Whether the package handles non-standard or disordered crystal structures gracefully.
• Performance characteristics for large supercells or high-complexity crystal systems.
• Availability and stability of the online Materials Cloud visualization tool mentioned in the description.

Package facts

Evidence: seekpath-2.2.1-py3-none-any.whl

Keywords: path, band structure, Brillouin, crystallography, physics, primitive cell, conventional cell

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