01 / SketchTesting version
Draw structures, reactions and mechanisms. Prepare 3D geometries, calculation inputs and publication graphics.
The scientific toolset From structure
From structure
to understanding.
Sketch a molecule. Submit the job. Calculate its properties. Analyze the result.
Four independent tools for computational chemistry, with the methods, interfaces and documentation to connect them.
STRUCTURE → RESULTWORKFLOW / 01
01 / Tools
Choose your starting point.
Use one tool or connect several.
Each has its own installation and releases.
02 / SubmitIndependent tool
Queue, dispatch, and track command-line workloads on local machines, remote hosts, and configured scheduler backends.
03 / CalculateIndependent tool
Electronic-structure calculations for molecules and periodic solids, with a Python front end and a C++17 engine.
04 / AnalyzeIndependent tool
Explore structures, orbitals, densities, and spectra from QVF archives and supported chemistry file formats.
02 / The calculation engineMolecules.
Molecules.
Materials.
Methods with context.
vibe-qc combines a Python interface with a C++17 electronic-structure engine. Choose a method by its documented scope, approximations and validation.
Explore 61 method families ↗ 01↗ 02↗ 03↗ 04↗
Molecular electronic structure
Hartree–Fock and DFT, correlation, excited states and multireference methods.
Periodic systems
1D, 2D and 3D HF and KS-DFT, k-point sampling, bands and densities of states.
Properties & workflows
Geometry optimization, spectra, reaction paths, solvent and bonding analysis.
Explicit status
Production, preview, experimental and gated. AICCM/CCM and SECCM remain experimental.
03 / Work from an example
All workflows ↗A practical route into the software.
01 / SKETCH
Draw a structure. Prepare an input.
Start with the sketcher’s testing version, export a figure or prepare a 3D calculation.
Read the sketcher quickstart ↗ 02 / SUBMITSend the job to the queue
Choose a configured host, submit the input and follow the job’s progress.
Follow the job guide ↗ 03 / CALCULATEYour first molecular calculation
Install the engine, run Hartree–Fock on water and read the energy.
Run the example ↗ 04 / ANALYZEOpen a result in vibe-view
Inspect structures, orbitals, densities and spectra, or try the viewer with a bundled example.
Open the walkthrough ↗04 / Versions & availability
Know what you are running.
The website follows current source. The core manual follows qualified releases. Companions have their own version line.
Install from source or check each project’s release page. Container and desktop candidates on this site remain a Distribution preview.
Engine and companion projects
vibe-qc0.17.22quantum chemistry engine
vibe-viewReleases ↗visualization and QVF viewer
vqReleases ↗cross-machine job queue
vibe-basis0.12.0basis-set toolkit
vibe-sketchTesting version ↗Structure & reaction sketcher · proprietary
Core and basis numbers identify this source snapshot, not a new release announcement.
Built for reproducible work
Read the methods. Keep the provenance.
Find validation evidence, cite the algorithms you use, and share the files behind a result.