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PreprintCC BYChemRxiv

VIBE-VIEW and QVF: portable visualization and checksummed archives for quantum chemistry

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

Quantum-chemistry results often span separate files for structures, orbitals, scalar fields, and spectra. We present VIBE-VIEW, a viewer for molecular and periodic calculations, and QVF (Quantum Visualization Format), its producer-neutral archive format. QVF combines visualization data with provenance, citations, and optional job specifications and run records in one ZIP file. A JSON manifest declares payload formats and SHA-256 checksums, with dtypes and shapes for numeric arrays. Consumers verify payload integrity before use and explicitly report unsupported extensions. A published schema, extension registry, and twelve-archive conformance corpus support independent implementations. VIBE-VIEW provides renderers or panels for 41 of 42 canonical kinds, with bonds incorporated into structure rendering. Browser, desktop, terminal, headless, notebook, and Python interfaces support inspection and figure generation from the same archive, without requiring installation of the original producer. A water calculation demonstrates the workflow. VIBE-VIEW is licensed under MPL-2.0; the QVF specification and reference writer toolkit use Apache-2.0. Graphical TOC summary. QVF combines molecular and crystal structures, orbitals, spectra, and calculation provenance in one checksummed file. The VIBE-VIEW application opens these archives through interactive and scripted interfaces, supporting inspection and figure generation without installing the original calculation program.

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Cite

BibTeXRIS
BibTeX
@misc{peintinger2026vibeview,
  title = {{VIBE-VIEW and QVF: portable visualization and checksummed archives for quantum chemistry}},
  author = {Michael F. Peintinger},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010122/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010122/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - VIBE-VIEW and QVF: portable visualization and checksummed archives for quantum chemistry
AU  - Michael F. Peintinger
PY  - 2026
DA  - 2026/10/08
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010122/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010122/v1
AB  - Quantum-chemistry results often span separate files for structures, orbitals, scalar fields, and spectra. We present VIBE-VIEW, a viewer for molecular and periodic calculations, and QVF (Quantum Visualization Format), its producer-neutral archive format. QVF combines visualization data with provenance, citations, and optional job specifications and run records in one ZIP file. A JSON manifest declares payload formats and SHA-256 checksums, with dtypes and shapes for numeric arrays. Consumers verify payload integrity before use and explicitly report unsupported extensions. A published schema, extension registry, and twelve-archive conformance corpus support independent implementations. VIBE-VIEW provides renderers or panels for 41 of 42 canonical kinds, with bonds incorporated into structure rendering. Browser, desktop, terminal, headless, notebook, and Python interfaces support inspection and figure generation from the same archive, without requiring installation of the original producer. A water calculation demonstrates the workflow. VIBE-VIEW is licensed under MPL-2.0; the QVF specification and reference writer toolkit use Apache-2.0. Graphical TOC summary. QVF combines molecular and crystal structures, orbitals, spectra, and calculation provenance in one checksummed file. The VIBE-VIEW application opens these archives through interactive and scripted interfaces, supporting inspection and figure generation without installing the original calculation program.
ER  -