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Get a commercial license for 125,999 Certified Ground-State Energies
License access to certified ground-state energies for 125,999 real molecules. Each result is a verified lower and upper bound on the exact ground-state energy of a fixed CAS(8e,8o) active-space Hamiltonian, independently checkable and tied to the exact FCIDUMP (via its SHA-256 fingerprint).
Why this collection
Preparing realistic molecular active-space Hamiltonians is time-consuming. It requires generating orbitals, selecting an active space, transforming integrals, and validating them, work that involves significant domain knowledge and many software steps. Existing resources often lack a large, standardized, open set of ready-to-use Hamiltonians from real molecules.
This collection removes that preparation burden. It provides 125,999 uniform CAS(8e,8o) Hamiltonians (HOMO−3 to LUMO+3 from RHF/6-31G*), each with a certified ground-state energy interval, ready for immediate use under a commercial license.
What the certified energy applies to
Each entry is a CAS(8e,8o) Hamiltonian: exactly 8 electrons in 8 spatial orbitals (the four highest occupied and four lowest virtual canonical RHF orbitals, HOMO−3 to LUMO+3). Lower occupied orbitals are frozen into the core energy. The Hamiltonians are built from PubChemQC B3LYP/6-31G*//PM6 geometries using RHF in the 6-31G* basis (spherical d functions). The certified interval is the ground-state energy of this specific active-space Hamiltonian only.
Technical details
Full methods, selection gates, validation criteria, and dataset statistics are described in the accompanying Data Descriptor:
Ready-to-use eight-electron eight-orbital active-space Hamiltonians for 125,999 small neutral molecules
The FCIDUMP and XYZ files, the catalog index, SHA-256 checksums and a copy of the Data Descriptor are openly available on Zenodo under CC BY 4.0: doi.org/10.5281/zenodo.23601240.
What you get
- Certified energy interval (lower and upper bound) on the CAS(8e,8o) ground-state energy
- Zero-knowledge proof tied to the exact FCIDUMP (SHA-256 fingerprint)
- Machine-checked verification (Coq)
- Consistent construction and validation across the full set of 125,999 molecules
Quantitative bounds
You choose the maximum width of the certified interval. Example options:
- Standard
- ≤ 1.59 × 10−3 Ha (1 kcal/mol)
- Precise
- ≤ 1.59 × 10−6 Ha (0.001 kcal/mol)
- Ultra-precise
- ≤ 1.59 × 10−10 Ha (10−7 kcal/mol)
E0 = −154.0733873198 Ha
- Lower bound
- −154.0733873199 Ha
- Upper bound
- −154.0733873198 Ha
- Width
- 1 × 10−10 Ha (6.3 × 10−8 kcal/mol)
Within the accuracy you ordered: Ultra-precise, 1.593601437641 × 10−10 Ha (10−7 kcal/mol)
Who it’s for
Groups that need volume of consistent, small active-space Hamiltonians with certified energies:
- Quantum-algorithm benchmarking teams
- Researchers doing systematic method testing on a uniform active-space set
- Groups building or evaluating machine-learning models on molecular Hamiltonians
- Computational chemists and R&D teams who need reliable, verifiable reference energies on a large, uniform set of molecular active-space Hamiltonians
Why license it
- Certified lower and upper bounds, not estimates
- Fixed, fully documented CAS(8e,8o) construction for every molecule
- Independently verifiable in seconds
- Ready for commercial use under a license agreement
How it works
- Contact us to discuss scope and terms.
- We review your use case and provide a licensing proposal.
- You receive access under the agreed commercial terms.
Contact us.
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