Dipole moments and molecular energies of QM9, peptides, water and small molecules for MOB-ML

Datasets include the structures, MOB energy features and MOB dipole features for QM9, four series of peptides, water and fourteen small molecules. HF and correlation energies and the corresponding dipole moments computed at MP2/cc-pVTZ theory are also included.

Files are under embargo until the associated paper is published

本数据集涵盖QM9数据集、四组肽类、水以及14种小分子的结构、MOB能量特征与MOB偶极特征。此外，数据集还收录了在MP2/cc-pVTZ理论级别下计算得到的HF（Hartree-Fock）能、相关能及对应偶极矩。本数据集文件将处于保密管控状态，直至相关学术论文正式发表。