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The labels available for QM9 in the DeepChem dataset are as follows: 'mol_id,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom'
However, according to the QM9 paper, the labels are as follows:
I am looking for Mulliken partial charges in particular which cannot be found in the PyG version. Are there different versions or sources of the QM9 dataset files? If so, which one should I be using ?
Thanks!
The text was updated successfully, but these errors were encountered:
The labels available for QM9 in the DeepChem dataset are as follows:
'mol_id,A,B,C,mu,alpha,homo,lumo,gap,r2,zpve,u0,u298,h298,g298,cv,u0_atom,u298_atom,h298_atom,g298_atom'
However, according to the QM9 paper, the labels are as follows:
I am looking for Mulliken partial charges in particular which cannot be found in the PyG version. Are there different versions or sources of the QM9 dataset files? If so, which one should I be using ?
Thanks!
The text was updated successfully, but these errors were encountered: