COMP6v2 Release
收藏Zenodo2023-11-28 更新2026-05-26 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.10126157
下载链接
链接失效反馈官方服务：
资源简介：
COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0
The COMP6v2 data 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
You will notice that COMP6v1 is split into subsets:
ANI-MD
DrugBank
GDB07to09
GDB10to13
Tripeptides
s66x8
As we are releasing multiple levels of theory here, each h5 file is a combination of all subsets.
The sample data loader script provides an example of how to access the contents of the data sets using h5py.
View the supplementary information for more information on the formatting and contents of the data sets.
Details on the generation of this data can be found in the ANI-2x paper.
提供机构：
Zenodo
创建时间：
2023-11-20
