Revised QM9 dataset
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下载链接：
https://figshare.com/articles/dataset/Revised_QM9_dataset/25266574
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资源简介：
Revised QM9 dataset with properties calculated using the aPBE0 functional and cc-pVTZ basis set.
The atomic coordinates, atomic numbers, chemical symbols, total energies, atomization energies, MO energies, homos, lumos, dipoles moments are in the arrays "coordinates", "charges", "elements", "energies", "atomization", "moenergies", "homos", "lumos", "dipole" respectively.
Usage example :
import numpy as np
data = np.load('revQM9.npz',allow_pickle=True)
coords, q, elems, energies = data['coordinates'], data['charges'], data['elements'], data['energies']
创建时间：
2024-02-22
