zenodoopen
SPICE Test Set 1
<p>This is a test set for use with the SPICE quantum chemistry dataset (https://zenodo.org/doi/10.5281/zenodo.7258939). It contains 10 conformations each for 600 molecules not found in the SPICE dataset. They range in size from 40 to 110 atoms. Properties were calculated with identical settings to the ones in the SPICE dataset.</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 20
- Reuse readiness
- 8
- Engagement
- 0
Dataset details
- Repository
- zenodo
- Published
- June 2, 2024
- License
- cc-zero
- DOI
- 10.5281/zenodo.11455131
Scored with release 0.9.0
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