UCM-T chem / VSEPR sphere: major-revision reproducibility package

Versioned reproducibility package accompanying the major revision of “A Minimal Sphere Optimization Model for Selected VSEPR Molecular Geometries.” The archive preserves the frozen v1 solver and representative historical JSON outputs and adds the revised manuscript, figure-source data, an independent N=8 square-antiprism benchmark, N=5/N=7 basin-recovery evidence, permutation-invariant unlabeled-geometry comparisons, and exact B/L assignment enumeration on fixed optimized geometries. No new interaction law or optimizer is introduced. The package explicitly separates historical v1 provenance from revision validation. Stage A tests endpoint recurrence; Stage B compares unlabeled scaffolds; Stage C enumerates B/L assignments on fixed optimized geometries and is not a global reoptimization. The N=8 symmetry-restricted family is optimized independently of the historical unconstrained solver. All model quantities are dimensionless unless angles are stated in degrees. GitHub release: https://github.com/Vladimir-UCMT/UCM-T-chem-VSEPR-sphere/releases/tag/v2.0.0Archive SHA-256: c017217c9803780442e53c1a06b2fcf8b06ca8dae5fa8596886dbfe60b77f17f

Authors

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-09-10
DOI
https://doi.org/10.5281/zenodo.18924860
Primary Topic
Advanced Physical and Chemical Molecular Interactions
Type
preprint
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preprint

UCM-T chem / VSEPR sphere: major-revision reproducibility package

Vladimir V. Yakovlev
Zenodo (CERN European Organization for Nuclear Research)
Advanced Physical and Chemical Molecular Interactions
preprint

UCM-T chem / VSEPR sphere: major-revision reproducibility package

Vladimir V. Yakovlev
preprint en

Abstract

Versioned reproducibility package accompanying the major revision of “A Minimal Sphere Optimization Model for Selected VSEPR Molecular Geometries.” The archive preserves the frozen v1 solver and representative historical JSON outputs and adds the revised manuscript, figure-source data, an independent N=8 square-antiprism benchmark, N=5/N=7 basin-recovery evidence, permutation-invariant unlabeled-geometry comparisons, and exact B/L assignment enumeration on fixed optimized geometries. No new interaction law or optimizer is introduced. The package explicitly separates historical v1 provenance from revision validation. Stage A tests endpoint recurrence; Stage B compares unlabeled scaffolds; Stage C enumerates B/L assignments on fixed optimized geometries and is not a global reoptimization. The N=8 symmetry-restricted family is optimized independently of the historical unconstrained solver. All model quantities are dimensionless unless angles are stated in degrees. GitHub release: https://github.com/Vladimir-UCMT/UCM-T-chem-VSEPR-sphere/releases/tag/v2.0.0Archive SHA-256: c017217c9803780442e53c1a06b2fcf8b06ca8dae5fa8596886dbfe60b77f17f

Zenodo (CERN European Organization for Nuclear Research)
Affordable and clean energy
Advanced Physical and Chemical Molecular Interactions
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