SPICE

홈페이지 · 논문 17편

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