Avogadro software free download is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.
Key features of Avogadro software
- Support for the ORCA quantum chemistry package, with the help of Dagmar Lenk, including input generation and output analysis
- Support for MO calculations, including F, G, H, and I orbitals, with the help of Dagmar Lenk and Albert DeFusco
- Supports output and export of VRML models of atoms, surfaces and orbitals
- Plugin architecture for developers, including rendering, interactive tools, Python commands and scripts
- Generate input for several computational and crystallographic chemical packages
- Support for rendering and multidisciplinary computing
- Support for understanding molecular symmetry on Mac and Linux using the libmsym
- Library (e.g., Properties -> Symmetry), by Markus Johansson
- Ability to import chemical files in other software such as Open Babel
What's New in Avogadro 2.1.0 2.1.0?
- New Z-matrix editor: view and edit internal coordinates, including constraints, dummy atoms for linear molecules, and drag-and-drop to reorder atoms. Input generators can now write Z-matrix coordinates.
- Faster, smoother geometry optimization using the ABC-FIRE method and a hybrid mode that is now the default for Optimize and AutoOpt.
- Much faster orbitals and surfaces: Gaussian basis set calculations are up to 20-25× faster, large ORCA files load much faster too.
- Improved conformer and dynamics plot including geometry parameters, velocities, temperature, etc.
- Batch energies and forces: recalculate energies and forces for every conformer or frame at once, in batches suited to ML potentials.
- New building tools
- An initial polymer builder – feedback welcome
- D-amino acids in the peptide builder.
- Edit distances, angles, and dihedrals directly in the Measure tool.
- PDB biological assemblies (tested to ~1 million atoms).
- Fractional supercells.
- Better support for CIF files, including space group perception from transforms.
- New camera controls: virtual trackball rotation for all tools, keyboard shortcuts for rotating, and click-and-drag to focus on an atom.
- Custom properties: atom, bond, residue, and conformer properties are kept and can be viewed and edited in the property tables.
- Better vibrations: each step of an optimization or scan can now have its own vibrations, displaced geometries can be generated, and ORCA symmetry labels are read.
- Scripting and automation
- Many tools can now be controlled through a JSON-RPC interface, including selection, measurement, force fields, constraints, symmetry, spectra, colors, and hydrogens.
- The
avogadro.connectPython module can now list the available commands, making it easy to drive Avogadro from Jupyter, scripts, or AI agents. - A new
avogadro-mcpproject for connecting local LLM models and agents to Avogadro.
- Transparent compression support read and write compressed files directly (e.g.,
.gz,.xzand.zstd). - Plugin improvements: progress bars and a cancel button for plugin scripts, plus authors, download counts, and bug tracker links in the plugin window. Installs are more reliable.
- More stable: continuous fuzz testing on Linux and Windows found and fixed a large number of bugs and potential crashes in file readers and editing.
Download Avogadro 2.1.0 for Windows (114 MB)
