vibyverse: an integrated computational chemistry ecosystem developed through agentic engineering

We describe the vibyverse, developed by agentic engineering, comprising vibe-sketcher for chemical structures and reaction schemes, vibe-qc for electronic-structure calculations, vibe-scheduler for execution and retrieval, vibe-viewer for inspection and presentation, and the Quantum Visualization Format (QVF) for structured exchange. The workflow starts with reaction design in vibe-sketcher, submission through vibe-scheduler, calculation with vibe-qc, and inspection and analysis in vibe-viewer, with scientific data transferred through QVF. We examine the responsibilities of each component and the information that must survive their connections, including charge, multiplicity, geometry, method settings, runtime identity and result provenance. Source inspection identifies implemented interfaces and their compatibility requirements. A Diels–Alder preparation example connects an editable scheme and preoptimized structures to validated QVF and viewer exports. The executed numerical workflow proceeds through MACE geometry optimization, PBE/def2-SVP refinement and DLPNO-CCSD(T) endpoint energies. A proposed water-on-boronnitride example would extend the workflow to periodic structures. The molecular optimization and Hessian use existing PBE routes without an added dispersion correction. Both Hessian stencils identify minima for all three molecules. With an explicit restrictedreference contract, the correlated electronic energy of cyclohexene relative to butadiene and ethene is −190.547 kJ mol−1. Changing from TightPNO to NormalPNO shifts it by +0.187 kJ mol−1. The viewer reproduces both electronic reaction energies from the archived endpoints, in agreement with an independent stoichiometric sum. All data supporting this study are openly available from the Zenodo repository under accession number 23976098 at https://zenodo.org/records/23976098.