The MolSSI
Quantum Chemistry Archive

A central source to compile, aggregate, query, and share quantum chemistry data.

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MolSSI hosts the QCArchive server, the largest publicly available collection of quantum chemistry data. So far, it stores over ten million computations for the molecular sciences community.

Interactive Visualization

Not only for computing and storing quantum chemistry computations at scale, but also for visualizing and understanding results as well.

Private Instances

The infrastructure behind QCArchive is fully open-souce. Spin up your own instance to compute private data and share only with collaborators.


A free, community-driven, multi-user quantum chemistry database

The core of this project sets out to answer the fundamental question of "How do we compile, aggregate, query, and share quantum chemistry data to accelerate the understanding of new method performance, fitting of novel force fields, and supporting the incredible data needs of machine learning for computational molecular science?"

"Data should be open and extensible, these principles form the basis of open science."

  • Daniel G. A. Smith, Lead QCArchive Developer, MolSSI Software Scientist

A product of The Molecular Sciences Software Institute

The QCArchive project is developed by MolSSI and provides support to the broader Computational Molecular Sciences communities. It brings expertise in Big Data management, software development and deployment expertise, and infrastructure control that individual research groups may not have on their own.

"Science should not be gated behind a learning curve of hardware implementation, software distribution, cluster management, and parallel task deployment."

  • Levi Naden, QCArchive Developer, MolSSI Software Scientist

Watch Our Debut Presentation!

Watch the debut presentation of the QCArchive also presented at the 2019 Spring ACS Conference

Get Started with QCArchive Now

View data, see examples, and more.

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