Calculate / INDEPENDENT TOOLS. SHARED CURIOSITY.

vibe-qc

From a molecule to a crystal.

Electronic-structure calculations for molecules and periodic solids, with a Python front end and a C++17 engine.

Release snapshot checked 2026-11-01.

CALCULATE

For researchers calculating energies, structures, spectra, and electronic properties of molecules and materials.

Developed by agentic engineering under scientific direction. Install independently and connect tools when your workflow needs them.

01 / POSSIBILITIES

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your next question.

Explore method status

Molecular methods

Hartree-Fock, DFT with over 500 functionals, MP2, coupled cluster through CCSD(T) and DLPNO-CCSD(T), TDDFT, CASSCF with CASPT2 and NEVPT2, and determinant solvers up to full CI.

Periodic systems

Periodic HF and KS-DFT with route-specific dimensionality and spin support, GDF, GPW and BIPOLE Coulomb builders, k-point sampling, smearing, bands, densities of states and DFT+U. Consult the method matrix for supported combinations.

Fast surfaces

MSINDO, DFTB, GFN2-xTB and PM6 semiempirical Hamiltonians and the optional MACE potential for screening and preoptimisation, each with its own status label.

Properties and workflows

Geometry optimization, NEB, IRC and dynamics on supported energy surfaces; analytic or finite-difference derivatives where implemented; frequencies, thermochemistry, solvation, QTAIM and COOP/COHP within each method’s documented scope.

Reusable results

Write QVF archives for independent visualization. The separately installable vibe-basis toolkit includes basis optimization recipes and saves results with provenance.

Labelled status

Method families carry production, preview, experimental or gated labels with route-specific limits. Runtime warnings and recorded status vary by route. AICCM/CCM and SECCM remain experimental.

02 / GET STARTED

A place in
your workflow.

Use the standalone package for the current release, including naming, structure fetching and D3/D4. Optional machine-learning models and developer/reference tools are separate. For a source build, clone the public core repository and follow the installation guide. The installer builds native dependencies and creates a dedicated Python environment. The commands below select main; without --dev, the installer selects the release branch or the newest stable tag when that branch is absent.

Full installation guide

System requirements

Standalone downloads include Python, native libraries and basis/ECP data: macOS 27 or newer on Apple Silicon, or Linux x86-64. Source builds require Python 3.11 or newer and a C++17 toolchain. Optional engines have their own dependency limits. Linux standalone archives require glibc 2.36 or newer (Debian 12 compatible).

SOURCE INSTALLATION

git clone https://github.com/vibyverse/vibe-qc.git
cd vibe-qc
./scripts/install.sh --dev

Install the engine for calculations. Add the viewer or queue when your workflow needs them; each has its own environment and releases.

Source on GitHub

03 / KEEP EXPLORING

The details
are here.

License: MPL-2.0. License and notices Third-party components retain their own licenses.

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