vibyverse: an integrated computational chemistry ecosystem developed through agentic engineering

About the paper

The paper describes the vibyverse as one workflow: reaction design in vibe-sketcher, submission through vibe-scheduler, calculation in vibe-qc, and inspection in vibe-viewer, with scientific data exchanged through QVF. It examines what each component is responsible for and which information must survive the connections between them, including charge, multiplicity, geometry, method settings, runtime identity and result provenance. A Diels-Alder example carries an editable scheme through MACE geometry optimization, PBE/def2-SVP refinement and DLPNO-CCSD(T) endpoint energies to validated QVF archives, from which the viewer reproduces the electronic reaction energies. The supporting data are openly available on Zenodo.

@misc{vibyverse-2026,
  title = {{vibyverse: an integrated computational chemistry ecosystem developed through agentic engineering}},
  author = {Peintinger, Michael F.},
  year = {2026},
  doi = {10.26434/chemrxiv.15011786/v1},
  url = {https://doi.org/10.26434/chemrxiv.15011786/v1},
  howpublished = {ChemRxiv},
  note = {Preprint, version 1}
}