2025-04-09 Cole Lab Check-In Meeting Notes

•Initial results from valence fits to SPICE2

FC

JR: Do you have P/S left in the training set after screening

• FC: Yes, just that P/S dominant in removed set with high forces

•Assessing Bespokefit-SMEE performance on subset of TorsionNet500 by JS divergence

FC

CC: How do you choose offset?

• In JS metric, no need to choose offset. Plots done according to YAMMBS default.
  
  

•Performance of a range of OpenFF force fields on TorsionNet500/ Rowley Biaryl Set

FC