Which state are you converging? A spin audit of sample-based quantum diagonalization benchmarks on iron–sulfur clusters — supplementary code and data | Zenodo
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Published July 20, 2026
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Which state are you converging? A spin audit of sample-based quantum diagonalization benchmarks on iron–sulfur clusters — supplementary code and data
Authors/Creators
Pure State Labs
Vitale, Tyler
Description
This is the data-and-code archive for the preprint "Which state are you converging? A spin audit of sample-based quantum diagonalization benchmarks on iron–sulfur clusters."
Sample-based quantum diagonalization (SQD, also called QSCI) selects electronic configurations from quantum-circuit samples and diagonalizes the Hamiltonian in that subspace. Its iron–sulfur demonstrations, on the [2Fe-2S] and [4Fe-4S] clusters, are among the headline evidence for utility-scale quantum chemistry. This work asks a question the original benchmarks did not: when the projected energy converges, has the calculation actually converged to the target spin state? Using a rotation-invariant spin audit, exact determinant-space ⟨S²⟩, invariant S²-Gram spectra across near-degenerate manifolds, and higher spin moments, it finds that no audited execution returns the named singlet at a competitive energy. At the largest published dimension (5.625×10⁷ determinants), the numerically stable lowest root lies about 170 mHa below the published energy but at ⟨S²⟩ = 1.37, nowhere near a singlet, and the released hardware samples show no energy advantage over their own uniform-random control. The recommendation: measured spin moments should become a required benchmark output.
The archive lets a reader reproduce and check the analysis. Start with START_HERE.md inside the zip. The package holds the paper (Markdown, LaTeX, and PDF), every analysis and figure script, the per-run result archives, a reproduction map tying each headline claim to the artifact and command that regenerate it, and the audit trail.
Four large files ship next to the zip as standalone companions rather than inside it: the flagship-dimension amplitude archive and three certification vector blocks. SHA-256 hashes for the zip and all four companions are recorded in SHA256SUMS inside the package, so every file can be integrity-checked before use.
Files
psl_sqd_supplementary.zip
Files<br>(5.0 GB)
Name<br>Size
flagsolve_n7500_box2.npz
md5:e421883e0f3b57dc269664ea92af0b07
433.5 MB
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gram7500_restart.npz
md5:dbb8bb191c18d2bc12a0ea406aefba81
1.4 GB
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gram7500_s4_restart.npz
md5:b99a4966c5d81bcffbf350360c43b17e
1.8 GB
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psl_sqd_supplementary.zip
md5:2e8899394dd24dcb44588ea1fecb369c
100.0 MB
Preview
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tb7500_ck.npz
md5:54e8594806851d415609b829ef1955cf
1.4 GB
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Additional details
Software
Repository URL
https://github.com/PureStateLabs/sqd-spin-referee
Programming language
Python
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3.6 GB<br>3.6 GB
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Indexed in
OpenAIRE
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Keywords and subjects
Keywords
sample-based quantum diagonalization
QSCI
spin contamination
iron-sulfur clusters
quantum utility
selected configuration interaction
Details
DOI
DOI Badge
DOI
10.5281/zenodo.21359923
Markdown
[](https://doi.org/10.5281/zenodo.21359923)
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.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.21359923.svg<br>:target: https://doi.org/10.5281/zenodo.21359923
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https://zenodo.org/badge/DOI/10.5281/zenodo.21359923.svg
Target URL
https://doi.org/10.5281/zenodo.21359923
Resource type<br>Dataset
Publisher<br>Zenodo
Languages
English
Rights
License
Creative Commons Attribution 4.0 International
The Creative Commons Attribution license allows re-distribution and re-use of a licensed work on the condition that the creator is appropriately credited.
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Copyright
Copyright (C) 2026 Pure State Labs Inc.
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Created
July 20, 2026
Modified
July 20, 2026
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