Datasets associated with "Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters"

<p>This provides associated datasets for a paper/preprint forthcoming soon, by Ehrman et al., &quot;Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters&quot;. A poster describing an earlier portion of the work is available at&nbsp;https://doi.org/10.5281/zenodo.3385278. The AllMolsAllData.csv.gz file provides a Pandas dataframe for the full set of molecules considered, as described in the paper, whereas the 25andunderarchive.tar.gz provides optimized geometries for 265,847 molecules with four or more difference flags.</p>