Dataset for SQD and DMET-based Quantum Simulations

DOI

• Latest version (v1.1): https://doi.org/10.5281/zenodo.19625172
• All versions (concept DOI): https://doi.org/10.5281/zenodo.19185861

Overview

This repository contains datasets supporting the results presented in:

"Towards Chemically Accurate and Scalable Quantum Simulations on IQM Quantum Hardware: A Quantum-HPC Hybrid Approach"

The datasets include:

• SQD(LUCJ) simulations
• SQD(LCNot-UCCSD) simulations
• 1D and 2D Potential Energy Surface (PES) scans
• DMET-SQD simulations for ligand-like molecules and Amantadine
• IQM Sirius hardware calibration data

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Authors

• Anurag K S V
• Ashish Kumar Patra

Affiliation: Qclairvoyance Quantum Labs Pvt. Ltd.

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Dataset Structure

SQD Results

• data/SQD(LUCJ)/
• data/SQD(LCNot-UCCSD)/

Each molecule contains:

• raw.csv — Raw sampled data
• final1.csv — Results using ε_s = 10⁸ (samples_per_batch)
• final2.csv — Results using ε_s = √|symmetry space|

Each configuration includes 3 independent runs.

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PES Scans

1D PES

• H2, HeH+ (STO-3G, 6-31G)
• LiH, BeH2 (STO-3G)

2D PES

• H2O (STO-3G)

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DMET-SQD (LUCJ)

• 8 ligand-like molecules:

  • HOCN (cyanic acid)
  • CH₃NO (formaldehyde oxime)
  • CH₅NO (methoxyamine)
  • C₂H₃NO (methyl isocyanate)
  • C₂H₅NO (acetaldehyde oxime)
  • CH₄N₂O (urea)
  • NOCl (nitrosyl chloride)
  • HOSCN (hydroxythiocyanate)

• Amantadine (C₁₀H₁₇N)

Stored as .txt files containing:

• Input configurations
• Fragment definitions
• Convergence details
• Energy outputs

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Hardware Data

• IQM Sirius calibration data (.json)
• Obtained from the IQM Resonance Platform

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Reproducibility

The datasets provided here are sufficient to reproduce all plots and numerical results reported in the paper.

The simulation code is proprietary and not publicly available.

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Units

• Energy: Hartree
• Distance: Å

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License

This dataset is licensed under the Creative Commons Attribution 4.0 International (CC-BY 4.0).

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Citation

If you use this dataset, please cite:

Anurag K S V, Ashish Kumar Patra (2026).
Dataset for SQD and DMET-based Quantum Simulations (v1.1).
Zenodo. https://doi.org/10.5281/zenodo.19625172