Add QM9 dataset #403
Add QM9 dataset #403
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Co-authored-by: Kevin M Jablonka <32935233+kjappelbaum@users.noreply.github.com>
data/tabular/qm9/meta.yaml
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| {u298#} Hartree at 298.15 K when calculated using {#Density Functional Theory|DFT!} with B3LYP {#exchange correlation functional|functional|accuracy!}. | ||
| - The {#molecule|compound|chemical!} with the {smiles__description} representation of {smiles#} when calculated with B3LYP DFT simlulations has an enthalpy | ||
| of {h298#} Hartree at 298.15 K. | ||
| - The {smiles__description} {smiles#} {#represents|is from!} a {#molecule|compound|chemical|molecular species|chemical compound!} that has a Gibbs free |
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That is super nice! I like all the synonyms!
| filename_to_save = "data_clean.csv" | ||
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| # Load the dataset from Hugging Face | ||
| dataset = datasets.load_dataset(dataset_name, split=split_name) |
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That is super awesome! Thanks for directly uploading it to HF! 💯 Very happy to see that!
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We should also consider adding the XYZ files into some templates. For this, we would need to update the sampling code to consider XYZ as identifier and then do something like https://gist.github.com/kjappelbaum/a5f855945582c3f00c4bb245e5432bfe (#380 , #393 ) In But, importantly, we might now also resolve the influence of changes in the geometry.. Let's keep this for another PR, but it would be a very useful addition! |
add qm9 dataset #402