iqmol ☆
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Description:
Free open-source molecular editor and visualization package
Type: Cask  |  Latest Version: 3.2.0@0  |  Tracked Since: Dec 23, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: chemistry molecular-visualization science editor quantum-chemistry
Install: brew install --cask iqmol
About:
IQmol is a feature-rich molecular editor and visualization package designed for computational chemistry. It provides an intuitive graphical interface for building complex molecular structures, setting up calculations, and analyzing results from quantum chemistry packages. Its main value proposition is seamless integration with the Q-Chem quantum chemistry package, while also supporting standard file formats for broad compatibility.
Key Features:
  • Interactive 3D molecular builder and visualizer
  • Integrated interface for Q-Chem calculations
  • Supports multiple file formats (PDB, XYZ, Gaussian, etc.)
  • Advanced visualization of orbitals, densities, and vibrational modes
Use Cases:
  • Building and editing complex molecular systems for quantum chemistry simulations
  • Visualizing and analyzing quantum chemical calculation results like molecular orbitals and vibrational spectra
Alternatives:
  • Avogadro – Open-source molecular editor with similar visualization capabilities, but without native Q-Chem integration
  • VMD – Powerful visualization tool for large biomolecular systems, often considered overkill for small molecule quantum chemistry
Version History
Detected Version Rev Change Commit
Dec 23, 2025 7:51pm 3.2.0 0 VERSION_BUMP d61840ea
Aug 5, 2025 2:19pm 3.1.5 0 VERSION_BUMP 49313b9c
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