The easiest quantum chemistry to use.
Hilbeon is a beautiful, GPU-accelerated, fully scriptable quantum chemistry platform for medicinal and computational chemists. It bridges the gap between powerful-but-hard open source and expensive-and-dated commercial tools — so you spend your time on chemistry, not on setup.
A fully owned integral engine — bit-identical results across machines, validated against experiment.
Powerful without being painful
Open-source packages are powerful but demand expert setup and scripting. Commercial suites are capable but costly and dated. Hilbeon gives you the accuracy of the former and the polish of the latter — at a price a single chemist can justify.
Don't want to run software? We deliver the answer.
Send the structures and the question — a PhD computational chemist runs the calculations on our own engine and hands you a clear, figure-rich report with the data behind it. Confidential, on-premise, fast. This is the quickest way to see what Hilbeon can do for you.
Reactivity & metabolic-site profiling
Frontier orbitals, electrophilicity, warhead ranking, metabolic soft-spots. From €690 · 3–5 working days.
Interaction & binding energetics
H-bonds, π-stacking, halogen bonds with correlated methods; NCI surfaces you can show. From €1,200 · 5–8 working days.
Spectra & photophysics
IR/Raman, UV-Vis and excited states, GIAO NMR for structure confirmation. From €1,500 · 5–10 working days.
Everything a modern chemistry workflow needs
From a self-owned integral engine to a natural-language assistant — built to be used, not wrestled with.
GPU-accelerated, end to end CUDA
Exact Rys-quadrature integrals on the GPU — real ERIs, not approximations. Hartree-Fock and hybrid DFT run end-to-end on device: a 1,000+ basis-function drug molecule fits on a single workstation card.
A beautiful interactive 3D GUI
Rotate molecules, paint orbitals and electron densities, and explore results in a polished viewer. Insight you can see, not just numbers in a log file.
A natural-language assistant
Ask in plain English. A built-in chatbot plus an MCP / HTTP API let you drive calculations conversationally — or wire Hilbeon into your own agents and scripts.
A complete method suite
RHF/UHF/ROHF, DFT (LDA/PBE/B3LYP/PBE0 and more) with dispersion, MP2 and friends, DLPNO-MP2 and local CCSD(T) for large molecules, TD-DFT excited states with analytic gradients, and GIAO NMR — all in one tool.
QTAIM & NCI real-space analysis
Map bonds, ring and cage critical points, and non-covalent interaction surfaces (NCI / IGM) to understand structure and binding in real space.
Reproducible & owned engine
A fully self-owned two-electron integral engine — no third-party integral libraries in the hot path — numerically validated to tight tolerances and bit-identical across machines.
From SMILES to a full quantum portrait in one command
No HPC cluster. No week of setup. Three steps from a structure to a complete picture.
Build from SMILES
Paste a SMILES string and Hilbeon builds a sensible 3D structure for you (RDKit) — or load your own geometry. Set charge, multiplicity and basis in seconds.
Run with one command — or one sentence
Launch a GPU-accelerated calculation from the command line, the GUI, the API, or just by asking the assistant. No cluster, no job scripts, no week of setup.
Get a full quantum portrait
Energies, optimized geometry, vibrational spectra, atomic charges, orbital and density maps, NMR shieldings and non-covalent surfaces — all in one place.
See a complete portrait, end to end
Watch a single small molecule go from a SMILES string to geometry, frequencies, NMR, charges and non-covalent maps — narrated step by step.
The methods you actually reach for
A practical, shipped method set — plus a frontier suite for when you need to push further.
Core & structure
RHF / UHF / ROHF and DFT (LDA, PBE, B3LYP) with empirical dispersion · geometry optimization with analytic gradients (cartesian or internal) · harmonic vibrational frequencies, IR spectra and RRHO thermochemistry · implicit solvent (C-PCM) · conformer scans · reaction thermochemistry (ΔG, rates) · batch screening campaigns · build-from-SMILES.
Correlation, spectra & analysis
MP2 / SCS-MP2 / SOS-MP2 / MP3 and CCSD(T) "gold standard" · RI-MP2 and DLPNO-MP2 / DLPNO-CCSD(T0) for drug-sized molecules · excited states (CIS / TDA / TD-DFT) with analytic gradients — optimize and vibrate excited states · static dipole polarizability (CPHF) · GIAO NMR shieldings and simulated 1D spectra · QTAIM topology · NCI / IGM surfaces · ESP / Mulliken / Löwdin / MBIS / DMA charges · density and orbital cube export · absolute pKa via a thermodynamic cycle · plus a frontier suite (CASSCF, NEVPT2, GW-BSE and ~36 post-processors).
Honesty first: canonical CCSD(T) uses a dumped-integral path practical for small molecules — for larger systems the DLPNO local-correlation path takes over, with its accuracy verified against the canonical result on every release. Absolute pKa carries a known offset anchored to a reference acid; ESP / HOMO / NCI / conformation are for insight and visualization rather than bench-matched single numbers.
Own the software — early access
Every license includes all cores, the GPU and every method. Tiers differ only by seats, nodes, use-rights and support. Perpetual license plus annual maintenance, starting with a 30-day guided pilot — we install it and run the first calculations with you. These are founding-customer rates — introductory pricing for the first teams on board while we publish our public validation record, locked in for the life of your license.
- For academic groups & teaching · founding rate
- All methods, all cores, GPU
- Standard support & updates
- 30-day guided pilot included
- Commercial single-user license
- All methods, all cores, GPU
- Priority support & updates
- 30-day guided pilot included
- For industrial R&D teams
- All methods, all cores, GPU
- Multi-seat & node use-rights
- Dedicated support
Prefer not to run it yourself yet? Start with a done-for-you project — we run the chemistry and hand you a report. Need a quote or site license? Contact us. Student, Academic Lab, Freelance and Enterprise tiers are also available.
Bring quantum chemistry to your bench.
Try the full power of Hilbeon free for 30 days — no cluster, no setup marathon.