/openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

Primary LanguagePythonMIT LicenseMIT

OpenFF Benchmark

CI codecov Make single-file installers Pure-Python Package Build Deployment - OpenFF Benchmark Prod Environments

Comparison benchmarks between public force fields and quantum chemical methods.

conda env create openforcefield/openff-benchmark-optimization

Copyright

Copyright (c) 2020, Open Forcefield Consortium

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.