[Mixture] Add Optimisation and Benchmark Results

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.

MIT License

3 stars 0 forks source link

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

This PR adds the processed optimisation and benchmark results of the alcohol-ester and expanded set studies.