COMP6v2-wB97MD3BJ-def2TZVPP

COMP6v2-wB97MD3BJ-def2TZVPP is the portion of COMP6v2 calculated at the wB97MD3BJ/def2TZVPP level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.

COMP6v2-wB97MD3BJ-def2TZVPP代表了在wB97MD3BJ/def2TZVPP理论水平上计算的COMP6v2数据集部分。综合机器学习势（COMP6）基准套件版本2.0是对存储于以下仓库中的COMP6基准的扩展：https://github.com/isayev/COMP6。COMP6v2是一个包含H、C、N、O、S、F和Cl原子的分子的密度泛函性质数据集。该数据集可在以下理论水平上获得：wB97X/631Gd（用于在ANI-2x论文中训练模型的 数据）；wB97MD3BJ/def2TZVPP；wB97MV/def2TZVPP；B973c/def2mTZVP。从COMP6（ANI-MD、DrugBank、GDB07to09、GDB10to13 Tripeptides以及s66x8）中的6个子集均包含在每个对应上述理论水平的COMP6v2数据集中。