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.
Not only for computing and storing quantum chemistry computations at scale, but also for visualizing and understanding results as well.
The infrastructure behind QCArchive is fully open-souce. Spin up your own instance to compute private data and share only with collaborators.
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."
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."
The Open Force Field Initiative runs calculations through the QCArchive to test parametrize and validate a new classical molecular mechanics force field which works without atom types.
The TorsionDrive program is provided as a service through QCArchive to allow scientists to scan over all angles on multiple torsions of a fragment for energies.
The database maintained in QCArchive can be easily queried as results have a regular format through the QCSchema structure.