A Rust toolkit for reading, comparing, and visualizing the outputs of many computational-chemistry packages — Gaussian, NWChem, Molpro, Molcas, DIRAC, Quantum ESPRESSO, VASP, and more — through one desktop viewer, a headless CLI, a terminal UI, and Python / WASM bindings built on a shared core.
It is not trying to replace GaussView, VESTA, PyMOL/ChimeraX, or Avogadro; those are more polished for their niches. Orbitron is the single tool for when you live across many packages and want consistent parsing, identifiers, and rendering.
What it does
- Broad parser support — XYZ, PDB, CIF, SDF, VASP, Gaussian, NWChem, Molpro, Molcas, DIRAC, Quantum ESPRESSO, CUBE, NBO — with a consistent CLI and Python API.
- GPU desktop viewer — 3D structures, orbital isosurfaces, vibrations, measurements, edit mode, and sign-aware halo overlays for charges and MO/NBO contributions, on a modern
wgpubackend. - Canonical identifiers — InChI, InChIKey, and SMILES generated directly from QC outputs.
- Crystal & molecular symmetry — 14 Bravais lattice types and molecular point groups.
- Headless everywhere — a
--json-everywhere CLI, a terminal UI for ssh-into-HPC inspection, and Python bindings for Jupyter, scripting, and headless rendering. - Embeds anywhere a browser runs — the same WASM engine powers the Jupyter widget, self-contained HTML for slides, and a
<orbitron-viewer>web component.
Get started
- Install — pre-built apps for macOS/Linux/Windows, Python wheels, or build from source.
- User Guide — the viewer, CLI, TUI, remote SSH access, and the Python bridge.
- Developer Guide — architecture, the crate map, the IO pipelines, and how to contribute.