pip install quantui Open-source PySCF + PyFock frontend No cluster required Runs offline GPU-ready

Free, open, and
interactive quantum chemistry

QuantUI puts PySCF and a guarded native-Windows PyFock subset behind an interactive Jupyter/Voilà UI. Run DFT, MP2, CCSD, CCSD(T), TD-DFT, NMR, geometry optimization, transition-state searches, frequencies, and PES scans — visualize structures, orbitals, densities, IR and UV-Vis spectra, all on your laptop with optional NVIDIA GPU offload via gpu4pyscf.

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Python 3.9–3.11 · 3700+ tests · MIT License · Linux · macOS · WSL · Windows

See it in action

Real QuantUI output — a molecular orbital, an orbital energy-level diagram, an IR spectrum, and a geometry optimization. The two panels marked Interactive are live: drag to rotate, press play.

Cisplatin LUMO isosurface
Cisplatin LUMO Molecular-orbital isosurface, B3LYP / LANL2DZ (ECP on Pt and Cl).
Aspartame orbital energy-level diagram
Aspartame orbital energies Occupied/virtual energy levels, HOMO–LUMO gap 6.09 eV (B3LYP / 6-31G*).
Benzene IR spectrum
Benzene IR spectrum Analytical Hessian, ωB97X-D / 6-31G — the four IR-active bands.
Cisplatin geometry-optimization energy convergence
Geometry optimization Cisplatin relaxing over 21 BFGS steps, B3LYP / LANL2DZ.
Interactive Optimization trajectory Cisplatin relaxing step by step — press play, drag to rotate. Open full ↗
Interactive Vibrational mode A benzene normal mode animated in 3D. Open full ↗

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Ready to run your first calculation?

Install with conda or pip, then launch the notebook in JupyterLab or Voilà. Five step-by-step tutorials walk you through water, basis sets, radicals, ions, and comparisons.

Installation guide →