COMP6v2-wB97MV-def2TZVPP

COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/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-wB97MV-def2TZVPP 是在wB97MV/def2TZVPP理论水平下计算得到的COMP6v2子集。综合机器学习势（Comprehensive Machine-learning Potential, COMP6）基准测试套件第二版（COMP6v2）是对COMP6基准的扩展，原始COMP6基准可在以下仓库获取：https://github.com/isayev/COMP6。COMP6v2是包含H、C、N、O、S、F、Cl元素的分子的密度泛函性质数据集，其提供了以下多种理论水平下的数据：wB97X/6-31G(d)（用于训练ANI-2x论文中模型的数据集）、wB97M-D3BJ/def2-TZVPP、wB97MV/def2-TZVPP、B973c/def2-mTZVP。原COMP6的6个子集（ANI-MD、DrugBank、GDB07to09、GDB10to13、Tripeptides以及s66x8）均被包含在对应上述各理论水平的COMP6v2数据集中。

搜集汇总

背景与挑战

背景概述

COMP6v2-wB97MV-def2TZVPP是COMP6v2基准测试套件的一部分，采用wB97MV/def2TZVPP理论级别计算，包含多种元素分子的密度泛函特性数据，并涵盖COMP6的6个子集。