openQDC

Open Quantum Data Commons

Installing openQDC

git clone git@github.com:OpenDrugDiscovery/openQDC.git
cd openQDC
# use mamba/conda
mamba env create -n openqdc -f env.yml
pip install -e .

Tests

You can run tests locally with:

pytest

Documentation

You can build the documentation locally with:

mkdocs serve

Downloading Datasets

A command line interface is available to download datasets or see which dataset is available, for more information please run openqdc --help.

# Display the available datasets
openqdc datasets

# Display the help message for the download command
openqdc download --help

# Download the Spice and QMugs dataset
openqdc download Spice QMugs

Overview of Datasets

We provide support for the following publicly available QM Potential Energy Datasets.

Potential Energy

Dataset	# Molecules	# Conformers	Average Conformers per Molecule	Force Labels	Atom Types	QM Level of Theory	Off-Equilibrium Conformations
ANI	57,462	20,000,000	348	No	4	ωB97x:6-31G(d)	Yes
GEOM	450,000	37,000,000	82	No	18	GFN2-xTB	No
Molecule3D	3,899,647	3,899,647	1	No	5	B3LYP/6-31G*	No
NablaDFT	1,000,000	5,000,000	5	No	6	ωB97X-D/def2-SVP
OrbNet Denali	212,905	2,300,000	11	No	16	GFN1-xTB	Yes
PCQM_PM6			1	No		PM6	No
PCQM_B3LYP	85,938,443	85,938,443	1	No		B3LYP/6-31G*	No
QMugs	665,000	2,000,000	3	No	10	GFN2-xTB, ωB97X-D/def2-SVP	No
QM7X	6,950	4,195,237	603	Yes	7	PBE0+MBD	Yes
SN2RXN	39	452709	11,600	Yes	6	DSD-BLYP-D3(BJ)/def2-TZVP
SolvatedPeptides		2,731,180		Yes		revPBE-D3(BJ)/def2-TZVP
Spice	19,238	1,132,808	59	Yes	15	ωB97M-D3(BJ)/def2-TZVPPD	Yes
tmQM	86,665	86,665	1	No		TPSSh-D3BJ/def2-SVP
Transition1X		9,654,813		Yes		ωB97x/6–31 G(d)	Yes
WaterClusters	1	4,464,740		No	2	TTM2.1-F	Yes

Interaction energy

We also provide support for the following publicly available QM Noncovalent Interaction Energy Datasets.

Dataset
DES370K
DES5M
Metcalf
DESS66
DESS66x8
Splinter
X40
L7