Limitations

Orbitron is a multi-format viewer and analysis tool with strong scriptability, but it deliberately does not try to be everything. Specific gaps to be aware of:

No input file generation. Orbitron reads outputs from many QC packages but does not write .com (Gaussian), .inp (NWChem/Molcas), .pwi (Quantum ESPRESSO), etc. Use the package’s official input builder (GaussView, ChemCraft) or a templating tool.

No transition state / IRC tools. No interactive saddle-point search, IRC traversal, or NEB visualization. The optimization-trajectory viewer renders existing trajectories but does not run them.

Limited molecular-editor features. The Edit Mode supports basic atom/bond manipulation, but it is not a substitute for Avogadro or ChemDraw when sketching molecules from scratch.

No biology workflows. Orbitron does not provide ribbon rendering, secondary-structure analysis, sequence alignment, or MD trajectory analysis. For biomolecules use PyMOL, ChimeraX, or VMD.

Less polished spectroscopy panels. IR / UV-Vis / NMR analysis panels exist but lag commercial tools (ChemCraft, GaussView) in interactivity and presentation polish.

Crystallographic visualization is functional but basic. Orbitron identifies all 14 Bravais lattice types and renders unit cells, but VESTA / CrystalMaker remain stronger for electron density visualization, partial-DOS overlays, and publication-quality crystal renders.

Rough edges. Orbitron is younger than most of its competitors; expect occasional UX friction in the GUI compared to tools with 20 years of polish. The CLI and Python API are generally more battle-tested than the desktop viewer.

If any of these gaps blocks your workflow, please open an issue describing the use case — they help prioritize roadmap items.