An Open Quantum Chemistry Property Database of 120 Kilo Molecules with 20 Million Conformers

Abstract

Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol) database -- a large-scale quantum chemistry dataset designed for professional and transformative research in organic molecular sciences under an open-source license. The database comprises 120,000 organic molecules and approximately 20 million conformers, encompassing 10 different elements (C, H, O, N, S, P, F, Cl, Br, I), with heavy atom counts exceeding 40. Utilizing the high-precision B3LYP/def2-SVP quantum mechanical level, each conformation was meticulously computed for quantum mechanical properties, including potential energy and forces. These molecules are derived from fragments of compounds in ChEMBL, ensuring their structural relevance to real-world compounds. Its extensive coverage of molecular structures and diverse elemental composition enables comprehensive studies of structure-property relationships, enhancing the accuracy and applicability of machine learning models in predicting molecular behaviors. The QO2Mol database and benchmark codes are available at https://github.com/saiscn/QO2Mol/ .