SPICE

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