displacement_energies.tar.bz2
收藏NIAID Data Ecosystem2026-03-10 收录
下载链接：
https://figshare.com/articles/dataset/displacement_energies_tar_bz2/6994445
下载链接
链接失效反馈官方服务：
资源简介：
Contains:
mc_dsgdb9nsd_XXXXXX_corrected_YYY_Z_TYPE.txt
...
Naming convention:
dsgdb9nsd: The initial structure is from the QM9/GDB9 set.
XXXXXX: The QM9 index.
corrected: The structure was optimized at the wB97xD/6-31G(d) level of theory using Gaussian09.
YYY: The number (YYY) of samples of each of the molecules fragments was used to train the machine.
Z: The max number of heavy atoms in any fragments used to train the machine.
TYPE: "disp": file contains RMSD displacements along each normal mode.
"true": file contains the true QM wB97xD/6-31G(d) energy in kcal/mol.
"pred": file contains the predicted energy in kcal/mol.
创建时间：
2018-08-23
