Datasets › SPICE
SPICE (Small-Molecule/Protein Interaction Chemical Energies)
SPICE is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. It is designed to achieve the following goals:
- Cover a wide range of chemical space
- Cover a wide range of conformations
- Include forces as well as energies
- Include a variety of other information
- Use an accurate level of theory
- Be a dynamic, growing dataset
- Be freely available under a non-restrictive licence
Benchmarks archive 2025-07-28
No leaderboard in the archive resolves to this dataset.
Papers archive 2025-07-28
No paper in the archive has a leaderboard row on this dataset; the archive counts 17 papers for it but never published that list.
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
No task tagged in the archive.
License archive 2025-07-28
Modalities archive 2025-07-28
No modality tagged.
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- SPICE
1 variant name, as the archive lists them.
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