Revised QM9 dataset (revQM9)
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资源简介：
Revised QM9 dataset with properties calculated using aPBE0 in the cc-pVTZ basis set. The atomic coordinates, atomic numbers, chemical symbols, total energies, atomization energies, MO energies, homos, lumos, dipoles moment norms are in the arrays "coords", "charges", "elements", "energies", "atomization", "moenergies", "homo", "lumo", "dipole" respectively.Density matrices will be uploaded soon. Usage example : import numpy as np data = np.load('revQM9.npz',allow_pickle=True) coords, q, elems, energies = data['coords'], data['charges'], data['elements'], data['energies']
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Zenodo创建时间：
2024-02-22
