Revised QM9 dataset
收藏DataCite Commons2025-06-01 更新2024-08-19 收录
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https://figshare.com/articles/dataset/Revised_QM9_dataset/25266574/1
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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 :<br>import numpy as np<br>data = np.load('revQM9.npz',allow_pickle=True)<br>coords, q, elems, energies = data['coordinates'], data['charges'], data['elements'], data['energies']
提供机构：
figshare
创建时间：
2024-02-22
