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.
Standalone releasev0.6.3
02 / SubmitIndependent tool
Submit and track command-line jobs locally, over SSH or through an HTTPS gateway, with daemon, PBS and Slurm execution 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
Inspect and edit structures, explore orbitals and volumes, and analyze spectra, bands and excited states from QVF and supported chemistry 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 62 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 / Current releases
Four programs. One clear workflow.
Desktop packages for sketching and analysis.
Source installs for scheduling and calculation.
01Sketch
vibe-sketch
Draw structures, reactions and calculation inputs.
Desktop app · browser · Python02Submit
vibe-queue
Submit and monitor calculations across configured machines.
Command line · web console · Python03Calculate
vibe-qc
Compute molecular and periodic electronic structure.
Command line · Python · C++ engine04Analyze
vibe-view
Inspect structures, orbitals, densities and results.
Desktop app · browser · terminalEach program has its own version line. These are published releases; manuals may also describe newer development work. Downloads and installation ↗
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.