vibe-sketch for Chemical Structure Drawing and Calculation Preparation

vibe-sketch connects chemical structure drawing, publication graphics and calculation preparation in an editable document. The browser and desktop interfaces combine a structure library with species identities, reactionroles,conformersandsavedcalculationrecipes;thesameoperationsareaccessiblethrough Python, command-line, REST and Model Context Protocol interfaces. We describe release 0.6.0 and the expanded template library in0.6.1,and demonstratetheworkflow for butadiene plus ethene forming cyclohexene.Twelvevibe-qc0.17.26calculationsconnectMACEoptimization,dispersion-freePBE optimization and Hessian evaluation, and restricted-reference correlated single points. Checks between calculationstagespreservethetransferredgeometriesand recordsofrejectedattempts.Thereported electronicreactionenergy is−190.54kJmol 1withintheexplicitlyreviewed restrictedprotocol;the - reference-wavefunction instabilities and the specific triples correction used remain documented. All 105 softwarechecks match theirexpected outcomes,including refusalofunsupported requests.Chemical schemesareexportedwithvibe-sketch0.6.0andresultorbitalsrenderedwithvibe-view3.0.0.The examplesdemonstratetraceablepreparationandreportingratherthangeneralchemicalaccuracyor exhaustive conformational sampling.