QM7 Decomposed Data
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下载链接：
https://zenodo.org/record/7646087
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资源简介：
This data is in support of our article 'Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies' (arXiv:2212.09489).
An example python script is provided with more details about the PySCF and DECODENSE settings.
DATA
The data is saved in Numpy .npz format. The files are named as b3lyp_{basis_set}_qm7_{decomposition}_atomization.npz
The keys in each file correspond to:
'mol_idx': Molecule index corresponding to the molecule index in original QM7 dataset.
'N' : Number of atoms in the molecule
'Z' : Nuclear charges
'R' : Coordinates (ångstrom)
'E' : Total atomization energy (kcal/mol)
'Ea' : Atomization energy per atom (kcal/mol)
创建时间：
2023-02-17
