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 是在B973c/def2mTZVP理论计算级别下计算得到的COMP6v2子集。全面机器学习势能（Comprehensive Machine-learning Potential, COMP6）基准套件第二版（COMP6v2）是源自下述代码仓库的COMP6基准的扩展版本：https://github.com/isayev/COMP6。COMP6v2是一套包含H、C、N、O、S、F、Cl元素的分子的密度泛函性质数据集，支持下述多种理论计算级别：wB97X/631Gd（该数据用于训练ANI-2x论文中的模型）、wB97MD3BJ/def2TZVPP、wB97MV/def2TZVPP 以及 B973c/def2mTZVP。原COMP6的6个子集（ANI-MD、DrugBank、GDB07to09、GDB10to13三肽、s66x8）均被包含在对应上述各理论级别的COMP6v2数据集中。