Omkar2118/datasets huggingface dataset:
SPICE
Full name: 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

Introducing paper: SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials