schnetpack.datasets
Molecules
QM9 benchmark database for organic molecules. |
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MD17 benchmark data set for molecular dynamics of small molecules containing molecular forces. |
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ANI1 benchmark database. |
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ISO17 benchmark data set for molecular dynamics of C7O2H10 isomers containing molecular forces. |
Materials
Materials Project (MP) database of bulk crystals. |
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Organic Materials Database (OMDB) of bulk organic crystals. |