QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes quantum chemistry dataset including MOB-ML features

Name: QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes quantum chemistry dataset including MOB-ML features
Creator: California Institute of Technology
Published: 2020-12-22T00:00:00+08:00

CaltechDATA2020-12-22 更新2026-04-16 收录

量子模拟

分子机器学习

数据链接：

https://data.caltech.edu/records/1792 数据链接链接失效反馈

官方服务：

资源简介：

MOB-ML features, HF energies, correlation energies, and structures. Data are provided for QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes.

提供机构：

California Institute of Technology

创建时间：

2020-12-22