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Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.
Jupyter Notebook Python Shell
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QM_molecule_selection Provides a script to generate the new benchmarking datasets Sep 26, 2019
physical_properties Remove unused files. Oct 11, 2019
.gitignore Initial commit Sep 16, 2019
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README.md Add QM molecule selections and source notebook. Sep 22, 2019

README.md

release-1-benchmarking

Benchmarking relating to OpenFF release 1.0 (currently OpenFF 1.0 pre-release), Parsley.

Manifest

  • QM_molecule_selection: Contains jupyter notebook to select primary and full QM benchmark sets from currently available OpenFF QCArchive datasets.
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