QM9 Family

6 datasets | 706K total configurations

Datasets related to and derived from QM9, a dataset of small, stable CHONF that contain up to 9 heavy atoms (any of C,O,N,F) https://quantum-machine.org.

Overview

Datasets

Total Downloads

674

Total Configurations

706K

Unique Elements

Property Types

Methods Used

Elements Included

5 Elements

C F H N O

Calculated Properties

3 Property Types

Energy (5 datasets) Atomization Energy (1 datasets) Atomic Forces (3 datasets)

Methods

2 Methods

DFT-B3LYP DFT-ωB97X

Software

4 Software

Gaussian 09 Gaussian 16 NWChem ORCA 5.0.2

Member Datasets

6 Datasets

Format:

Dataset Name	Downloads	Configurations	Elements	Properties	Links
Hessian_QM9 Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 mol...	66	166,580	5	2	View DOI
JARVIS-QM9-DGL The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) databas...	90	130,831	5	1	View DOI
JARVIS_QM9_STD_JCTC The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) da...	57	130,829	5	1	View DOI
PropMolFlow_QM9_CNOFH_2025 This DFT dataset is curated in response to the growing interest in property-guided molecule genaration using generative ...	323	10,773	5	2	View DOI
QM9x Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with th...	45	133,871	5	3	View DOI
rQM9 133885 molecular structures from the QM9 with revised bond and charges in the SDF format. Bond information can be gather...	93	133,885	5	0	View