@mmukta
I just updated the script
https://github.com/MaterSim/pyocse/blob/main/compare_ranking.py
It will take the optimized 'parameters.xml' and 'references.xml' to plot the following
Try to
- fix your references.xml
- use pso to optimize the forcefield parameters with different strategies
- Make the plots and get the rankings for those strategies
- See if there is a way to improve the ff_ranking for the reference structure