Thermalized (350K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features
收藏DataCite Commons2023-10-12 更新2024-07-13 收录
下载链接：
https://data.caltech.edu/records/1177
下载链接
链接失效反馈官方服务：
资源简介：
MOB-ML features, HF energies, pair correlation energies, and geometries. Data are provided for water, a dataset of alkanes, the QM7b dataset, and a subset of GDB13.
File updated 2019-09-04 to add missing energy.dat to qm7b_T folder
提供机构：
CaltechDATA
创建时间：
2019-02-20
