search

openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
3 stars 0 forks source link

[Mixture] Script to Summarise a Data Set #73

Closed SimonBoothroyd closed 4 years ago

SimonBoothroyd commented 4 years ago

Description

This PR adds new utility scripts which produce a summary table of how many data points of which types have been included in a data set, partitioned by chemical environment.

Status