MolSSI QCArchive - An Open-Source Platform for High-Throughput Generation, Analysis, and Sharing of Quantum Chemistry Data

Large amounts of high-accuracy data is becoming more and more important in many areas of science, and chemistry is no exception. Whether the data is being used for machine learning, gathering of reference data for new methods, or screening large numbers of molecules for properties with general data mining approaches, generating the data is a foundational step in the process.

The MolSSI QCArchive project is an open-source package that simplifies this process. QCArchive enables high-throughput generation and sharing via a database-backed web service and Python packages that make submitting, monitoring, and analyzing large numbers of quantum chemistry calculations easy from a Python environment or Jupyter notebooks. Because the web service contains a comprehensive web API, other languages can also be used.

This talk will contain an overview of QCArchive, the types of computations supported, and examples of how the project is being used to solve real scientific problems.