OpenQDC - Open Quantum Data Commons

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OpenQDC is an open-source hub of ML-ready quantum datasets. It contains 40+ quantum mechanics (QM) datasets, covering 1.5 billion geometrics across 70 atom species and 250+ QM methods that are curated and consolidated into a single, accessible hub. All of the datasets are available for download through just one line of code.

Installing OpenQDC

Use mamba:

mamba install -c conda-forge openqdc

Tips: You can replace mamba by conda.

Note: We highly recommend using a Conda Python distribution to install OpenQDC. The package is also pip installable:

pip install openqdc

Installing OpenQDC as development version

git clone https://github.com/valence-labs/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

CI Status

The CI runs tests and performs code quality checks for the following combinations:

• The three major platforms: Windows, OSX and Linux.
• The four latest Python versions.

	main
Lib build & Testing
Code Sanity (linting and type analysis)
Documentation Build
Pre-Commit

How to cite

All data presented in the OpenQDC are already published in scientific journals, full reference to the respective paper is attached to each dataset class. When citing data obtained from OpenQDC, you should cite both the original paper(s) the data come from and our paper on OpenQDC itself.

Stay tuned for the release of the paper