Orbitron
A viewer and automation toolkit for molecular, materials, and structural-biology data.
Ferrocene LUMO
MgAl₂O₄ spinel
Protein–DNA complex
Orbitron
Inspect molecular structures, crystals, trajectories, orbitals, vibrations, experimental density, and more without switching tools.
Orbitron gives computational chemists and structural biologists one shared engine for the desktop, CLI, terminal, Python notebooks, and browser exports.
python -m http.server 8000 --directory docs
and open http://localhost:8000/ to run the terminal recordings and live viewers.
One Core, Several Workflows
Orbitron is built for work that crosses Gaussian, ORCA, NWChem, Molpro, Molcas, DIRAC, Quantum ESPRESSO, VASP, GROMACS, structural-biology files, and density maps. Load the same calculation or structure in the desktop viewer, script against it from the CLI, inspect it over SSH, or export a self-contained viewer for a notebook, slide deck, or static page.
Output on a cluster is often far larger than the part worth looking at. Run the CLI where the data already is, and it writes a small .orbpack bundle carrying just what you asked for — one file to copy back, opened like any other. A 22 MB NWChem run becomes 99 KB with its trajectory and every vibrational mode intact; a single orbital out of a 90-orbital cube is 90× smaller than the cube.
Desktop Viewer
Open output files, inspect structures and crystals, animate vibrations, measure geometry, follow SCF convergence, compare computed bond orders, inspect proteins and MD trajectories, clip an experimental density map around a selection, inspect a first Brillouin zone, and render orbital surfaces with charge and MO/NBO contribution overlays.
CLI and TUI
Use orbitron for batch analysis, JSON summaries, conversion, rendering, and chemical identifiers. Use orbitron-tui when you are working over SSH.
Python and Web
Load scenes in Python, display them in Jupyter, export self-contained HTML, or embed the WASM viewer in slides and websites.
HPC Bundles
Export a compact .orbpack on the cluster and copy one small file back. Pick a single orbital, a run directory, or a whole frequency job. The desktop, Python, and the browser viewer all open the same bundle.
The CLI and TUI
Both recordings are real sessions, not mock-ups: the commands ran and the output is what they printed.
$ orbitron info cu-freq.out
Format: nwchem
Atoms: 13 Bonds: 12
$ orbitron canonical export cu-freq.out -o cu-freq.orbpack
Bundle: cu-freq.orbpack (99.0 KB)
sections: structure (13 atoms), trajectory (68 frames),
frequency (39 modes), thermochemistry,
electronic structure
$ ls -lh cu-freq.out cu-freq.orbpack
99K cu-freq.orbpack
22M cu-freq.outExporting a bundle: 22 MB of NWChem output to a 99 KB .orbpack
Orbitron TUI · molecular scene
┌────────────────────────────────────┐
│ H │
│ │ │
│ H ─── C ─── H │
│ │ │
│ H │
└────────────────────────────────────┘
hjkl rotate · +/- zoom · q quitorbitron-tui over SSH — pseudo-3D ASCII with depth shading, rotated with hjkl
See It in Action
When this page is served over HTTP, the examples below are live viewers. They use the same viewer engine that ships in the desktop app, Python widget, and HTML export path. Direct-file previews show the same scenes as static images.
C₆₀ cage-squashing mode at 423 cm⁻¹, PM6 displacement amplified for visibility
Cyclooctatetraene, PM6 optimization from a nearly planar ring to the tub conformer
EMD-3001, experimental cryo-EM density at its header-derived contour
The two calculated animations are presentation examples rather than benchmark energetics. Both were run with Gaussian 16 at the PM6 level; the C₆₀ mode uses an amplified displacement so its motion remains legible at this size.
More live examples show additional scenes. The web-embedding guide covers self-contained HTML, iframes, and the <orbitron-viewer> web component.
What Orbitron Reads
XYZ PDB mmCIF / CIF SDF / MOL GROMACS GRO / XTC VASP Gaussian ORCA NWChem Molpro Molcas DIRAC Quantum ESPRESSO Molden TREXIO CUBE / XSF MRC2014 / CCP4 NBO
From those files, Orbitron can extract structures, crystals, biomolecular identity and ensembles, MD trajectories, experimental density, charges, permanent dipoles, computed bond orders, molecular orbitals, multireference state contributions, vibrations, SCF histories, solvation provenance, periodic electronic structure, symmetry, and canonical identifiers such as InChI, InChIKey, SMILES, and molecular formula.