COMP6v2-B973c-def2mTZVP

COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP 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-B973c-def2mTZVP为在B973c/def2mTZVP理论水平下计算的COMP6v2数据集的一部分。综合机器学习势能（COMP6）基准套件第二版是对以下存储库中发现的COMP6基准的扩展：https://github.com/isayev/COMP6。COMP6v2是一组包含H、C、N、O、S、F和Cl分子的密度泛函性质的数据集。该数据集可在以下理论水平下获取：wB97X/631Gd（用于在ANI-2x论文中训练模型的原始数据）；wB97MD3BJ/def2TZVPP；wB97MV/def2TZVPP；B973c/def2mTZVP。从COMP6（ANI-MD、DrugBank、GDB07to09、GDB10to13 Tripeptides以及s66x8）中的6个子集包含在每个对应于上述理论水平的COMP6v2数据集中。