Automatic Schoenflies point-group determination from a .xyz file: numerically detects all symmetry elements (rotations, reflections, inversion, improper rotations), then generates the full character table for any axial group on the fly — with HTML/LaTeX export, idealized-structure building, and an optional 3-D viewer.
visualization python chemistry computational-chemistry scientific-computing quantum-chemistry symmetry group-theory xyz-files molecular-geometry point-groups molecular-symmetry schoenflies character-tables
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Updated
Jun 26, 2026 - Python