Get Started with QCArchive

The Quantum Chemistry Archive aims to provide an open, community-wide quantum chemistry database to both facilitate and capture hundreds of millions of hours of computing time to enable large-scale forcefield construction, physical property prediction, new methodology assessment, and machine learning from data that would otherwise end up siloed or inaccessible. The QCArchive offers FAIR access to millions of computational molecular science results in a highly structured and perfomant manner. These include curated interaction energy, thermochemical, and conformational datasets from the literature; data from partner groups; and data donated to or computed by MolSSI. You are also welcome to submit your own data. We are currently working hard on our web front-end for the MolSSI QCArchive database, check back in soon for this functionality!

Explore data with QCPortal

QCPortal is the primary front-end for accessing, analyzing, and visualizing QCArchive data. QCPortal provides models that organize large sets of calculations into structured Python objects. Get started with our examples.

Compute with QCArchive


QCArchive provides a complete platform for computing, managing, and organizing large-scale quantum chemical workflows and datasets. The platform is already used by many partner groups to produce open data and distribute it to the community. We are actively looking to work with additional partners to generate open data within QCArchive for machine learning, force field fitting, methodology assessment, and more.

Contribute your data


QCArchive welcomes data contributions and suggestions from the community. If you have a well-structured dataset that is not yet within the QCArchive, please reach out. If you are interested in additional methods for an existing dataset, or would like to suggest that we add a dataset, get in touch!

Use the QCArchive infrastructure in your projects


QCArchive is powered by an open-source software infrastructure. This infrastructure was created not as a monolithic piece of software, but as several modules that form an ecosystem of independent libraries. Whether you want physical constants and molecule parsing with QCElemental, a quantum chemistry program agnostic executor with QCEngine, or to run your own QCFractal database and/or compute workflow, all software is open to the community.

Paid support


The QCArchive infrastructure is an open-source project backed by the Molecular Sciences Software Institute. In addition to our open-source commitments, paid support for custom QCFractal instances, code, consulting, and priority support is available. For academic projects, consider writing us into your next grant for priority support and training. Contact us for additional information.