QCDGE database, Quantum Chemistry Database with Ground- and Excited-state Properties of 450 Kilo Molecules

TL;DR

The paper introduces QCDGE, a large quantum chemistry database with ground- and excited-state properties for over 440,000 small organic molecules, facilitating machine learning applications in chemistry.

Contribution

It presents a comprehensive protocol for constructing a high-volume, diverse quantum chemistry database including excited-state data, which is novel and valuable for ML research.

Findings

Contains 443,106 molecules with diverse chemical properties

Includes both ground- and excited-state properties at multiple levels of theory

Provides a protocol for large-scale quantum chemistry database construction

Abstract

Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry database that includes 443,106 small organic molecules with sizes up to 10 heavy atoms including carbon (C), nitrogen (N), oxygen (O), and fluorine (F). Ground-state geometry optimizations and frequency calculations of all compounds were performed at the B3LYP/6-31G* level with the BJD3 dispersion correction, while the excited-state single-point calculations were conducted at the $\omega$B97X-D/6-31G* level. Totally twenty seven molecular properties, such as geometric, thermodynamic, electronic and energetic properties, were gathered from these calculations. Meanwhile, we also established a comprehensive protocol for the construction of a high-volume quantum-chemistry database. Our QCDGE (Quantum Chemistry Database with Ground- and Excited-State Properties) database contains a substantial volume of data, exhibits high chemical diversity, and most importantly includes excited-state information. This database, along with its construction protocol, is expected to have a significant impact on the broad applications of machine learning studies across different fields of chemistry, especially in the area of excited-state research.