ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules

Published on 2017-12-14T15:23:35Z (GMT) by
A data set of more than 20 million density function theory calculated energies for non-equilibrium conformations from 57k small molecules. The molecules included contain from one to eight C, N, and O atoms. The non-equilibrium conformations were generated using a normal mode sampling scheme.

Cite this collection

S Smith, Justin; Isayev, Olexandr; Roitberg, Adrian (2017): ANI-1: A data set of 20M off-equilibrium DFT calculations

for organic molecules. figshare. Collection.