Structure Tools#

Commands for crystal structure analysis and manipulation.

prim - Convert to Primitive Cell#

Convert crystal structures to their primitive cell using spglib.

Usage#

matchest prim [INPUT_FILE] [OPTIONS]

Key Options#

  • -t, --threshold FLOAT - Distance threshold in Å for symmetry reduction (default: 1e-5)

  • -o, --output-file PATH - Output file path

  • -v, --verbose - Print output to screen even when writing to file

Examples#

# Convert POSCAR to primitive cell
matchest prim POSCAR -o POSCAR.prim

# Convert CIF with custom tolerance
matchest prim structure.cif -t 1e-4 -o primitive.cif

spg - Space Group Analysis#

Display space group information at different symmetry tolerances.

Usage#

matchest spg [FILENAME] [OPTIONS]

Examples#

# Auto-detect structure file
matchest spg

# Specify file
matchest spg structure.cif

Shows space group at different tolerance thresholds from 1e-5 to 1e-2 Å.

pmg-convert-cell - Pymatgen Cell Conversion#

Convert structures to standard/primitive cells using pymatgen’s SpaceGroupAnalyzer.

Usage#

matchest pmg-convert-cell INPUT OUTPUT [OPTIONS]

Options#

  • -c, --cell-type - Cell type: standard, primitive, primitive-standard (default: standard)

  • -o, --output-type - Output format: cif, poscar (default: cif)

  • --symprec FLOAT - Symmetry tolerance (default: 1e-5)

Examples#

# Convert to conventional standard structure
matchest pmg-convert-cell input.cif output.cif

# Get primitive cell as POSCAR
matchest pmg-convert-cell input.cif output.vasp -c primitive -o poscar