vibe-qc
Electronic-structure calculations for molecules and periodic solids, with a Python front end and a C++17 engine.
Read the manual ↗The reference desk.
Start with a tool’s manual, follow a worked example, or look up the method and interface behind a result.
Product manuals
vibe-view
Explore structures, orbitals, densities, and spectra from QVF archives and supported chemistry file formats.
Read the manual ↗vibe-queue
Queue, dispatch, and track command-line workloads on local machines, remote hosts, and configured scheduler backends.
Read the manual ↗vibe-sketch
Draw structures, reactions and mechanisms. Prepare 3D geometries, calculation inputs and publication graphics.
Testing version · Proprietary. Software access is arranged separately.
Read the manual ↗Engine reference & evidence
Methods & status ↗
Find a method family, read its status and follow the detailed reference.
Validation ↗
Reference calculations, comparisons and the limits of the evidence.
Core API ↗
Python interfaces for building calculations and analysis workflows.
Examples ↗
Annotated outputs, sample inputs and result archives.
Basis sets ↗
Basis selection, effective core potentials and the retained vibe-basis toolkit.
Citations ↗
How to cite the software, algorithms and data used in a calculation.
Shared file contract
QVF connects the data.
The QVF specification, schema and reference toolkit live in a separate project. A structure document, a submitted job and a computed result are different kinds of content. Read the format and each consumer’s support before choosing an exchange route.
QVF specification & toolkit ↗