ANI

University Of Florida | 2017

Justin S. Smith、Olexandr Isayev、Adrian E. Roitberg ;

Description:

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.

Citation:

Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg. ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost. Chemical Science, 2017, DOI: 10.1039/C6SC05720A

Keywords:

organic molecules, small molecule ,

Curator: weilai