QM9x
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
下载链接：
https://materials.colabfit.org/id/DS_d5ug96vla5xy_0
下载链接
链接失效反馈官方服务：
资源简介：
Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
提供机构：
ColabFit
创建时间：
2024-03-28
