AFLOW-SYM

Official Resources

• Homepage: http://aflow.org/
• Documentation: http://aflow.org/aflow-sym/
• Source Repository: Part of AFLOW codebase
• License: GPL v3

Overview

AFLOW-SYM is a robust symmetry analysis tool integrated into the AFLOW framework. It determines the symmetry of crystals (space group, Pearson symbol, Wyckoff positions) and performs symmetry-based operations like finding the primitive cell or standardization. It is designed to handle noisy experimental data and high-throughput calculations robustly.

Scientific domain: Crystallography, symmetry analysis
Target user community: Materials scientists, crystallographers

Capabilities (CRITICAL)

• Symmetry Determination: Space group, point group, crystal system.
• Tolerance: Adaptive tolerance handling for distorted structures.
• Standardization: Conversion to standard conventional/primitive cells.
• Wyckoff Positions: Identification of site symmetries.
• Brillouin Zone: Calculation of high-symmetry k-paths for band structures.

Sources: AFLOW website, Chem. Mater. 22, 585 (2010)

Inputs & Outputs

• Input formats: POSCAR, AFLOW input
• Output data types: JSON, text report

Interfaces & Ecosystem

• AFLOW: Part of the suite.
• VASP: Used for standardizing inputs.

Workflow and Usage

1. aflow --sym --poscar=POSCAR
2. Returns symmetry report.

Performance Characteristics

• High speed
• Robust against numerical noise

Application Areas

• High-throughput database generation
• Structure classification
• Band structure path generation

Community and Support

• Developed by Curtarolo Group (Duke)

Verification & Sources

Primary sources:

1. Homepage: http://aflow.org/
2. Publication: R. H. Taylor et al., Comp. Mater. Sci. 151, 104 (2018)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (GPL)
• Development: ACTIVE
• Applications: Symmetry analysis