QM9 Quantum Chemistry Dataset

The QM9 dataset was created by Raghunathan Ramakrishnan and his team in 2014 to provide a standardized benchmark dataset for quantum chemistry.Quantum chemistry structures and properties of 134 kilo molecules".

This dataset is a widely used quantum chemistry dataset that contains quantum chemical calculation results of about 134,000 small organic molecules. These molecules are composed of carbon, hydrogen, nitrogen, oxygen and fluorine elements, and their molecular weight does not exceed 900 Daltons. The construction of the QM9 dataset is based on density functional theory (DFT) calculations, which provides a variety of quantum chemical properties such as geometric structure, energy, charge distribution, etc. of molecules in the ground state.