ANI Family

9 datasets | 47.6M total configurations

Overview

Total Downloads

793

Total Configurations

47.6M

Unique Elements

Property Types

Methods Used

Software Packages

Elements Included

8 Elements

Al C Cl F H N O S

Calculated Properties

2 Property Types

Energy (9 datasets) Atomic Forces (6 datasets)

Methods

6 Methods

DFT-B973c DFT-PBE DFT-ωB97M+D3(BJ) DFT-ωB97M-V DFT-ωB97X KS-DFT-BLYP+D3

Software

4 Software

CP2K Gaussian 09 ORCA 4.2.1 Quantum ESPRESSO

Related Families

1 Related Families

Member Datasets

9 Datasets

Format:

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-B973c-def2mTZVP ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 ...	110	9,642,825	7	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
ANI-Al_NC2021-test Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and me...	28	2,769	1	2	View DOI
ANI-Al_NC2021-train Approximately 2800 configurations from a train dataset–one of a pair of train/test datasets of aluminum in crystal and m...	41	2,779	1	2	View DOI