QM9S dataset

We constructed the QM9Spectra(QM9S) dataset using 130K organic molecules based on the popular QM9 dataset. We firstly re-optimized molecular geometries using the Gaussian16 package (B.01 version) at B3LYP/def-TZVP level of theory. Then the molecular properties including scalars (energy, NPA charges, etc.), vectors (electric dipole, etc.), 2nd order tensors (Hessian matrix, quadrupole moment, polarizability, etc.), and 3rd order tensors (octupole moment, first hyperpolarizability, etc.) were calculated at the same level. The frequency analysis and time-dependent density functional theory (TD-DFT) were carried out at the same level to obtain the infrared, Raman, and UV-Vis spectra.Two versions of the dataset, .pt (torch_geometric version) and .csv, are provided for training and use. In addition, we also provide broadened spectra.When using this dataset, please cite to the original article's doi: https://doi.org/10.1038/s43588-023-00550-y instead of the doi provided by figshare.

本研究基于经典QM9数据集，利用13万个有机分子构建了QM9Spectra（简称QM9S）数据集。首先，本研究使用Gaussian16软件包（B.01版本），在B3LYP/def-TZVP理论水平下对分子几何构型进行了重新优化；在此基础上，于同一理论水平下计算了各类分子性质，包括标量性质（能量、自然布居分析（Natural Population Analysis，简称NPA）电荷等）、矢量性质（电偶极矩等）、二阶张量（海森矩阵、四极矩、极化率等）以及三阶张量（八极矩、一阶超极化率等）；随后又在该理论水平下开展频率分析与含时密度泛函理论（TD-DFT）计算，以获取红外光谱、拉曼光谱以及紫外-可见（UV-Vis）光谱。本数据集提供两种存储格式：.pt（torch_geometric版本）与.csv格式，可用于模型训练与后续应用。此外，本数据集还附带展宽后的光谱数据。使用本数据集时，请引用原论文的DOI：https://doi.org/10.1038/s43588-023-00550-y，而非figshare平台提供的DOI。