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Examples gallery

Every row in this table was produced by running pyrrhotite on one of its bundled sample molecules โ€” nothing here is hand-written. You can reproduce any line yourself:

from pyrrhotite import load_sample, Symmetry

sym = Symmetry(load_sample("benzene"))
print(sym.point_group.label.name)   # "D6h"
print(sym.rotor_class.name)         # "OblateSymmetricTop"
print(sym.point_group.order)        # 24  (number of symmetry operations)

The molecules are ordered roughly from least to most symmetric, by the number of symmetry operations in the detected group (the group order).

Molecule Sample name Point group Rotor class Operations
CHFClBr fluorochlorobromomethane C1 AsymmetricTop 1
Water water C2v AsymmetricTop 4
trans-Azobenzene trans-azobenzene C2h AsymmetricTop 4
Ammonia ammonia C3v OblateSymmetricTop 6
Octasulfur (Sโ‚ˆ) octasulfur D4d OblateSymmetricTop 16
Ferrocene (staggered) ferrocene-staggered D5d ProlateSymmetricTop 20
Ferrocene (eclipsed) ferrocene-eclipsed D5h ProlateSymmetricTop 20
Methane methane Td SphericalTop 24
Adamantane adamantane Td SphericalTop 24
Benzene benzene D6h OblateSymmetricTop 24
Tropylium tropylium D7h OblateSymmetricTop 28
Sulfur hexafluoride sulfur-hexafluoride Oh SphericalTop 48
Cubane cubane Oh SphericalTop 48
Buckminsterfullerene (Cโ‚†โ‚€) buckminsterfullerene Ih SphericalTop 120
Carbon dioxide carbon-dioxide Dโˆžh Linear โˆž
Hydrogen chloride hydrogen-chloride Cโˆžv Linear โˆž

Point group and rotor class are shown exactly as pyrrhotite prints them

The Point group column is the literal point_group.label.name string, and Rotor class is the literal RotorClass value from sym.rotor_class.name โ€” see Rotor classification for what each class means. The two linear molecules belong to infinite point groups (Cโˆžแตฅ and Dโˆžโ‚•), which is why their operation count is shown as โˆž.

See the geometry behind a result

Pair any row with the 3-D viewer to see the structure that produced it (requires pip install 'pyrrhotite[vis]'):

from pyrrhotite import visualize_sample
visualize_sample("buckminsterfullerene")

Or print the full character table for any of these without writing a line of code:

pyrrhotite -g Ih          # the C60 group
pyrrhotite -g D5d         # staggered ferrocene

Want a different molecule?

These 32 samples are just a starting point. Point pyrrhotite at any of your own .xyz files โ€” see Getting Started โ€” or build an idealized structure for a named group with generate_idealized_structure.

Next steps

  • User Guide

    The full Python API behind these examples โ€” structures, character tables, exporters, and the visualizer.

    Open the User Guide

  • Example Script

    example_usage.py โ€” one runnable tour exercising every public feature in order.

    Read the script

  • Algorithm & Supported Groups

    How detection works under the hood, and the full list of supported groups.

    How it works