qm-theory-benchmark

============================== QM theory benchmark for force field fitting data.

File manifest

• 1.download.ipynb - downloader script to get data from QCArchive, compatible with new qcfractal version \
• 2.plotting.ipynb - energy data plotter \
• 3.dipoles.ipynb - dipole data plotter \
• 4.local_runs.ipynb - notebook to run the single points locally for some functionals that were added later in the study \
• 5.local_run_for_timings.ipynb - notebook to aggregate the wall times on the same node configuration \
• ./data - directory with the data for each functional and the reference data in json format \
• ./output - plot outputs \
• ./non-qm-potentials - scripts to evaluate energies with SQM/ML potentials \

Copyright

Copyright (c) 2021, Pavan Behara

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.