Design molecules, run RHF/UHF calculations with PySCF, and explore interactive 3D structures — all on your laptop, in under a minute.
A complete quantum chemistry workflow, from molecule design to result analysis, running entirely in your browser.
Paste XYZ coordinates, choose from a curated preset library, or search PubChem by name. ASE structure files (.xyz, .cif, .mol) are also supported.
Interactive py3Dmol viewer embedded directly in the notebook. Rotate, zoom, and inspect any structure with stick, sphere, or line display modes.
RHF and UHF run live in your Python kernel via PySCF. No queue, no waiting — results appear in under a minute on a standard laptop.
Total energy, HOMO–LUMO gap, convergence status, and a side-by-side table for comparing multiple calculations or basis sets at once.
Download a standalone .py
file from any calculation — ready to run or study outside
the notebook. Great for learning how PySCF works.
Serve the notebook as a clean widget-only app with
voila.
No code visible — ideal for classroom demos and
student-facing deployments.
PySCF runs natively on Linux and macOS. Windows users have two clear paths.
| Platform | Status | Notes |
|---|---|---|
| Linux / macOS | Full | PySCF installs natively via conda or pip |
| WSL (Windows) | Full | Ubuntu WSL environment — follows the Linux path exactly |
| Windows native | Partial | UI, PubChem search, and 3D visualization work; PySCF calculations require the Apptainer container |
Recommended: conda on Linux, macOS, or WSL
# Create a dedicated conda environment
conda create -n quantui-local python=3.11
conda activate quantui-local
# Install with PySCF, ASE, and Voilà app server
pip install -e ".[pyscf,ase,app]"
# Launch in JupyterLab (full IDE — shows code)
jupyter lab notebooks/molecule_computations.ipynb
# Or in Voilà app mode (widget-only — for classroom demos)
voila notebooks/molecule_computations.ipynb
Also available via pip install quantui-local[pyscf,ase,app]
or the Apptainer container for Windows.
Five guided notebooks — no prior PySCF experience needed. Each runs to completion in under two minutes on a laptop.
| # | Notebook | Topic |
|---|---|---|
| 01 | 01_first_calculation.ipynb |
Your first RHF calculation on water |
| 02 | 02_basis_set_study.ipynb |
Comparing STO-3G, 6-31G, and cc-pVDZ basis sets |
| 03 | 03_multiplicity_radicals.ipynb |
Open-shell molecules and UHF for radicals |
| 04 | 04_charged_species.ipynb |
Ions and charged species |
| 05 | 05_comparing_results.ipynb |
Side-by-side result analysis and comparison |
Start with STO-3G to learn the workflow, then step up to larger basis sets as calculations allow.
| Method | When to use |
|---|---|
| RHF — Restricted Hartree–Fock |
Closed-shell molecules — all electrons paired Water, methane, benzene, most organic molecules |
| UHF — Unrestricted Hartree–Fock |
Open-shell molecules — radicals or unpaired electrons O&sub2; (triplet), NO, organic radicals, charged species |
Fast for learning → common research choice → high accuracy