molecules

ANI-1x and ANI-2x

Smith, Isayev, Roitberg et al. · 2018

Constitution

Full name	ANI-1x and ANI-2x
Curator	Smith, Isayev, Roitberg et al.
Size	~5M (ANI-1x) and ~9M (ANI-2x) conformations of small organics
DFT level	ωB97X / 6-31G*
Released	2018
License	CC-BY 4.0
DOI	https://doi.org/10.1038/s41597-020-0473-z
Primary paper	Smith et al., The ANI-1ccx and ANI-1x data sets, Sci. Data 7:134 (2020).

Model
ANI