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Mulliken charges missing in QM9 dataset #3941

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arunraja-hub opened this issue Apr 5, 2024 · 0 comments
Open

Mulliken charges missing in QM9 dataset #3941

arunraja-hub opened this issue Apr 5, 2024 · 0 comments

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@arunraja-hub
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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:
image

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!

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