The MolSSI QCArchive Open-Beta

Today the Molecular Sciences Software Institute (MolSSI) is pleased to announce the Quantum Chemistry Archive (QCArchive) ecosystem’s open beta. This ecosystem focuses on sharing, computing, and analyzing complex quantum chemistry data for new methodology assessment, force field creation, training of AI models, and more.

At MolSSI, the support of the greater computational molecular sciences community is core to our mission and future directions. As such, this open beta does not represent a complete product; however, this beta does demonstrate our core functionality and gives us a platform to build upon. Your feedback and ideas are crucial to which future directions we explore— if you have comments or ideas, please get in touch at

Our current plans over the next several months to improve the ecosystem are as follows:

  • Creation of a web front-end to explore our datasets without requiring Jupyter Notebooks.

  • Increase the amount of visualization and statistics provided out-of-the-box to QCArchive data. This includes 2D and 3D molecular visualization through pre-existing open-source libraries.

  • Find new partners to develop new kinds of high-level Collections. These collections are high level workflows or datasets that are commonly found within the computational molecular sciences.

Please explore our website for examples and additional overview information to obtain an idea of the capabilities of the QCArchive ecosystem. Feel free to join our Slack, send us a e-mail, or if you are at the National ACS Orlando meeting find us at the MolSSI symposium on Sustainable Software (Valencia Ballroom, Theater 7)!

We hope you find this project useful and will consider working with us to help us evolve the project to provide a central data repository for the computational molecular sciences community.


The QCArchive Developers

The core team:

  • Daniel G. A. Smith (MolSSI)
  • Levi Naden (MolSSI)
  • Doaa Altarawy (MolSSI)
  • Lori A. Burns (Georgia Tech)

Additional contributors:

  • Sam Ellis (MolSSI)
  • Chaya Stern (MSKCC)
  • Fang Liu (MIT)
  • Sebastian Lee (Cal Tech)
  • Dom Sirianni (Georgia Tech)
  • Daniel Nascimento (Georgia Tech)
  • Yudong Qiu (UC Davis)
  • Nick Petosa (Microsoft)

Special thanks:

  • Jeff Wagner (UCI)
  • Jessica Nash (MolSSI)
  • Ben Pritchard (MolSSI)
  • John D. Chodera (MSKCC)
  • David Sherrill (Georgia Tech)
  • Daniel Crawford (MolSSI)
  • Lee-Ping Wang (UC Davis)
  • Justin Turney (UGA)
  • Bert de Jong (PNNL)
  • Theresa Windus (Iowa State)
  • Aaron Virshup (Arzeda)
  • Marcus Hanwell (Kitware)