OpenFF QCSubmit

An automated framework for contributing quantum chemical datasets to, and retrieving from, QCFractal instances.

QCSubmit helps to curate and contribute new quantum chemical (QC) datasets to the QCArchive (or any other QCFractal instance), as well as to retrieve already computed datasets.


openff-qcsubmit is still pre-alpha. It is not fully tested and the API is still in flux.