Figure : OpenFF dataset generation workflow, qca-dataset-submission. Starting with a set of 2D or 3D representations of molecules and using openff-qcsubmit 88 a dataset submission can be prepared with the required level of theory and other hyperparameters that are necessary for a calculation. After the inputs are ready one can make a pull request on this repository, and a reviewer will then process the submission and after approval the calculations are submitted to QCArchive server, a public repository of data hosted by MolSSI. QCFractal is the backend server software that manages the calculations to be done and sends them to compute managers on HPC clusters hosted at different compute centers. Finished calculations are sent back to QCArchive.