SeeK-path

Official Resources

• Homepage: https://seekpath.readthedocs.io/
• Documentation: https://seekpath.readthedocs.io/en/latest/
• Source Repository: https://github.com/giovannipizzi/seekpath
• License: MIT License

Overview

SeeK-path is a python module and online tool for obtaining the standardized primitive cell and high-symmetry k-points path for band structure calculations. It automatically detects the space group of a crystal structure, converts it to a standard representation, and suggests a path through the Brillouin zone that captures all relevant features of the electronic bands.

Scientific domain: Band structure analysis, crystallography, symmetry analysis
Target user community: DFT users, materials scientists

Theoretical Methods

• Space group determination (via spglib)
• Standardization of crystal structures (conventions by HPkot, etc.)
• Brillouin zone analysis
• High-symmetry path generation
• Crystallographic conventions

Capabilities (CRITICAL)

• Automatic detection of crystal symmetry
• Generation of standardized primitive cells
• Definition of high-symmetry k-path for band structures
• Web interface for quick visualization and path generation
• Python API for integration into workflows (e.g., AiiDA, ASE)
• Support for all 230 space groups

Sources: SeeK-path documentation, Comp. Mater. Sci. 128, 140 (2017)

Inputs & Outputs

• Input formats: Crystal structure (POSCAR, CIF, Python objects)
• Output data types: Standardized structure, k-point coordinates, k-path labels, Brillouin zone geometry

Interfaces & Ecosystem

• AiiDA: Deeply integrated into AiiDA workflows
• Quantum ESPRESSO / VASP: Generates KPOINTS inputs
• Materials Cloud: Powers the online SeeK-path tool
• ASE / Pymatgen: Compatible

Workflow and Usage

1. Load structure: structure = (cell, positions, numbers)
2. Run SeeK-path: res = seekpath.get_explicit_k_path(structure)
3. Use output: res['explicit_kpoints_rel'] for DFT input
4. Visualize: Use the generated k-path labels for plotting

Performance Characteristics

• Fast symmetry analysis (spglib backend)
• Instantaneous for typical unit cells

Application Areas

• High-throughput band structure calculations
• Database generation (standardized paths)
• Educational visualization of Brillouin zones

Community and Support

• Open-source (MIT)
• Developed by Giovanni Pizzi (EPFL)
• Integrated into Materials Cloud

Verification & Sources

Primary sources:

1. Homepage: https://seekpath.readthedocs.io/
2. GitHub: https://github.com/giovannipizzi/seekpath
3. Publication: Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Comp. Mater. Sci. 128, 140 (2017)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: COMPREHENSIVE
• Source: OPEN (GitHub)
• Development: ACTIVE (EPFL/Materials Cloud)
• Applications: Standardized k-paths, symmetry, band structure workflows