search

openforcefield / nistdataselection

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

A First Pass at Curating the Optimisation Data Set #2

Closed SimonBoothroyd closed 5 years ago

SimonBoothroyd commented 5 years ago

Description

A first pass at writing an automated script to curate a data set of measured density, dielectric and enthalpy of mixing properties against which a force field can be optimised.

Status