SPICE Test Set 1
This is a test set for use with the SPICE quantum chemistry dataset (https://zenodo.org/doi/10.5281/zenodo.7258939). It contains 10 conformations each for 800 molecules and dimers not found in the SPICE dataset. They range in size from 34 to 110 atoms. Properties were calculated
This is a test set for use with the SPICE quantum chemistry dataset (https://zenodo.org/doi/10.5281/zenodo.7258939). It contains 10 conformations each for 800 molecules and dimers not found in the SPICE dataset. They range in size from 34 to 110 atoms. Properties were calculated with identical settings to the ones in the SPICE dataset.
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Files are hosted on the source repository. Click download to access the full dataset.