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Train/validation data availability? #2

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sarmaier opened this issue Dec 6, 2024 · 0 comments
Open

Train/validation data availability? #2

sarmaier opened this issue Dec 6, 2024 · 0 comments

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@sarmaier
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sarmaier commented Dec 6, 2024

Hello, thank you so much for your work! Is the additional DFT data from NCIAtlas used for training publicly available?
I see PM6 and wb97M-D3BJ/def2-TZVPPD values for the validation sets are given in the SI.
I also see that the NCIAtlas repo has wb97M-D3BJ results, but at a different basis set than SPICE. Any help would be greatly appreciated!

@sarmaier sarmaier closed this as completed Dec 9, 2024
@sarmaier sarmaier reopened this Dec 9, 2024
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