moldenViz Documentation#

PyPI Version Python Versions

moldenViz is a Python package for parsing Molden files, tabulating molecular orbitals, and visualizing them through intuitive 3D plots. It provides both a command-line interface and a Python API for working with quantum chemistry calculation results.

moldenViz displaying the highest occupied molecular orbital of benzene with the orbital table visible

Explore bundled molecules and their orbitals in the standalone viewer.#

Key Features#

  • Molden File Parsing: Read and parse molden files to extract molecular structures and orbital data

  • 3D Visualization: Interactive plotting of molecules and molecular orbitals using PyVista

  • Grid Tabulation: Create custom grids and tabulate Gaussian-type orbitals (GTOs)

  • Export Capabilities: Export orbital data to VTK/Gaussian cube formats and visualizations to PNG/JPEG/SVG/PDF

  • CLI and Python API: Use from command line or integrate into Python scripts

  • Embeddable Qt Widget: Add OrbitalViewer to an existing PySide6 layout without transferring event-loop ownership

  • Example Molecules: Built-in example molecules for testing and demonstration

Quick Start#

Install moldenViz with the GUI dependencies used by this quick start:

pip install 'moldenViz[gui]'

Plot a molecule from the command line:

moldenViz -e benzene

Or use the Python API:

from moldenViz import Plotter
from moldenViz.examples import benzene

Plotter(content=benzene)

For a guided walk-through, continue with Getting Started.

Contents#

User Guide

API Documentation

Additional Information

Indices and tables#