ANI Family

6 datasets | 37.9M total configurations

Overview

614

37.9M

Datasets created as part of the ANI (ANAKIN-ME) neural network potential project, or derived from it.

7 Elements

C Cl F H N O S

2 Property Types

Energy (6 datasets) Atomic Forces (3 datasets)

4 Methods

DFT-ωB97M+D3(BJ) DFT-ωB97M-V DFT-ωB97X KS-DFT-BLYP+D3

3 Software

CP2K Gaussian 09 ORCA 4.2.1

6 Datasets

Dataset Name	Downloads	Configurations	Elements	Properties	Links
ANI-1x ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an a...	156	308,645	4	2	View DOI
ANI-1xnr ANI-1xnr was developed to train the ANI-1xnr model, intended to model reactive chemistry. Specifically, ANI-1xnr is mean...	23	196,550	4	2	View DOI
ANI-2x-wB97MD3BJ-def2TZVPP ANI-2x-wB97MD3BJ-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures fro...	102	9,649,788	7	1	View DOI
ANI-2x-wB97MV-def2TZVPP ANI-2x-wB97MV-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2...	109	9,649,797	7	1	View DOI
ANI-2x-wB97X-631Gd ANI-2x-wB97X-631Gd is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 6...	118	9,650,934	7	2	View DOI
ANI-2x-wB97X-def2TZVPP ANI-2x-wB97X-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 ...	106	8,481,522	7	1	View DOI