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PreprintCC BYChemRxiv

vibe-sketch for Chemical Structure Drawing and Calculation Preparation

  • Michael F. Peintinger1,2
  1. 1Mulliken Center for Theoretical Chemistry
  2. 2University of Bonn
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Abstract

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.

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Cite

BibTeXRIS
BibTeX
@misc{peintinger2026vibesketch,
  title = {{vibe-sketch for Chemical Structure Drawing and Calculation Preparation}},
  author = {Michael F. Peintinger},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15011089/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011089/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - vibe-sketch for Chemical Structure Drawing and Calculation Preparation
AU  - Michael F. Peintinger
PY  - 2026
DA  - 2026/10/27
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011089/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011089/v1
AB  - 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.
ER  -