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

Roitberg, Adrian

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

Posted on 2017-12-14 - 15:23

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.

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S Smith, Justin; Isayev, Olexandr; Roitberg, Adrian (2017). ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.3846712.v1

https://doi.org/10.6084/m9.figshare.c.3846712.v1

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