Get started

PointGroup is a simple library based in a single class that is initialized from a set of atomic positions and atomic symbols.

Determine the point symmetry group

To determine the point symmetry group, first initialize a PointGroup object and then access to get_point_group() method. This returns a string containing the label of the determined point group for the given molecule. The following example shows the determination of the octahedral symmetry of SF₆ molecule:

from pointgroup import PointGroup


pg = PointGroup(positions=[[ 0.000000,  0.000000,  0.000000],
                           [ 0.000000,  0.000000,  1.561000],
                           [ 0.000000,  1.561000,  0.000000],
                           [ 0.000000,  0.000000, -1.561000],
                           [ 0.000000, -1.561000,  0.000000],
                           [ 1.561000,  0.000000,  0.000000],
                           [-1.561000,  0.000000,  0.000000]],
                symbols=['S', 'F', 'F', 'F', 'F', 'F', 'F'])

print('Point group: ', pg.get_point_group())