zenodoopen
Spice in xyz format
<p>Spice dataset (version 2.0.1) converted to xyz. Charged molecules are filtered out.<br><br>Formation energies and forces are avaliable in eV and eV/angstrom, respectively.<br>As suggested in numerous places, any conformation with at least one force component greater than 1 Hartree/Bohr is filtered out.</p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0