Datasets:
Tasks:
Tabular Regression
Formats:
parquet
Languages:
English
Size:
10K - 100K
ArXiv:
Tags:
chemistry
quantum-chemistry
molecular-property
correlation-energy
delta-learning
full-configuration-interaction
License:
Upload LICENSE with huggingface_hub
Browse files
LICENSE
ADDED
|
@@ -0,0 +1,53 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
SQMolecular95k Dataset License
|
| 2 |
+
License identifier: sqmolecular95k-attribution-1.0
|
| 3 |
+
|
| 4 |
+
Copyright (c) 2026 Sirius Quantum Solutions. All rights reserved in the Relabeled Output.
|
| 5 |
+
|
| 6 |
+
DRAFT — pending review and approval by legal counsel before publication. This text states the
|
| 7 |
+
intended terms directed by Sirius Quantum Solutions; it is not legal advice.
|
| 8 |
+
|
| 9 |
+
DEFINITIONS
|
| 10 |
+
"Relabeled Output" means the exact full-configuration-interaction (FCI) energies, the MP2 and
|
| 11 |
+
imaginary-time cheap-baseline energies, the correlation residuals, and all other derived columns
|
| 12 |
+
contained in this dataset, together with the associated metadata, as produced by Sirius Quantum
|
| 13 |
+
Solutions using the ReLab engine.
|
| 14 |
+
|
| 15 |
+
The underlying molecular structures and geometries are derived from public-domain PubChem data and
|
| 16 |
+
remain in the public domain; this License does not restrict, and makes no claim over, those
|
| 17 |
+
structures. This License governs the Relabeled Output only.
|
| 18 |
+
|
| 19 |
+
TERMS
|
| 20 |
+
|
| 21 |
+
1. Permitted use with attribution.
|
| 22 |
+
Permission is granted, free of charge, to access, use, reproduce, and redistribute the Relabeled
|
| 23 |
+
Output for research, academic, and internal evaluation purposes, provided that clear and
|
| 24 |
+
conspicuous attribution to Sirius Quantum Solutions is retained in any use, publication, model,
|
| 25 |
+
or redistribution (see ATTRIBUTION below).
|
| 26 |
+
|
| 27 |
+
2. Commercial use.
|
| 28 |
+
Commercial use of the Relabeled Output — including, without limitation, incorporation into any
|
| 29 |
+
commercial product or service, and use as training, fine-tuning, or evaluation data for models
|
| 30 |
+
that are deployed or offered commercially — is permitted only (a) with clear and conspicuous
|
| 31 |
+
attribution to Sirius Quantum Solutions, and (b) subject to these terms. Commercialisation of the
|
| 32 |
+
Relabeled Output without such attribution is expressly prohibited. For commercial licensing
|
| 33 |
+
terms, contact Sirius Quantum Solutions.
|
| 34 |
+
|
| 35 |
+
3. Reservation of rights.
|
| 36 |
+
No rights in the Relabeled Output are granted except as expressly stated above. All other rights
|
| 37 |
+
are reserved by Sirius Quantum Solutions.
|
| 38 |
+
|
| 39 |
+
4. No warranty.
|
| 40 |
+
THE RELABELED OUTPUT IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED,
|
| 41 |
+
INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ACCURACY, MERCHANTABILITY, FITNESS FOR A
|
| 42 |
+
PARTICULAR PURPOSE, AND NONINFRINGEMENT. IN NO EVENT SHALL SIRIUS QUANTUM SOLUTIONS BE LIABLE FOR
|
| 43 |
+
ANY CLAIM, DAMAGES, OR OTHER LIABILITY ARISING FROM, OUT OF, OR IN CONNECTION WITH THE RELABELED
|
| 44 |
+
OUTPUT OR ITS USE.
|
| 45 |
+
|
| 46 |
+
ATTRIBUTION
|
| 47 |
+
Any use, including commercial, must cite:
|
| 48 |
+
|
| 49 |
+
Sirius Quantum Solutions (2026). SQMolecular95k: Exact FCI Correlation Energies for
|
| 50 |
+
Delta-Learning. Produced with the ReLab engine. Molecular structures from public-domain PubChem.
|
| 51 |
+
https://huggingface.co/datasets/SiriusQuantum/SQMolecular95k
|
| 52 |
+
|
| 53 |
+
Commercial licensing / enquiries: Sirius Quantum Solutions.
|