RMSD plots of the MM minimized structures wrt the QM initial geometries for one of the interpolated parameters TIG5, which shows a closer agreement with QM energies in most of the cases, and yet a slightly higher RMSD in almost all of the cases here.
Both the training set of molecules and a test set are shown below.
Legend
tig_proof_of_concept_v130 - interpolated forcefield with 10 interpolated parameters trained on substituted phenyl dataset
off_130_substituted_phenyl_updated - Paramters in Openff-1.3.0 that match to targets in substituted phenyl set refit on this particular dataset
openff-unconstrained-1.3.0 - release version 1.3.0
Training set of molecules
QCA TD ID | tig, 1.3.0, 1.3.0 | ELF10 WBO | Chemical Structure | Relative energies | RMSD |
|---|---|---|---|---|---|
3745393 | (TIG5, t69, t69) | 1.003803 |  |  |  |
3745368 | (TIG5, t69, t69) | 0.989518 |  |  |  |
3745649 | (TIG5, t69, t69) | 1.014397 |  |  |  |
3745401 | (TIG5, t69, t69) | 0.975714 |  |  |  |
3745615 | (TIG5, t69, t69) | 1.012633 |  |  |  |
3745657 | (TIG5, t69, t69) | 1.009534 |  |  |  |
3745429 | (TIG5, t69, t69) | 0.976206 |  |  |  |
3745615 | (TIG5, t69, t69) | 1.012633 | | | |
Test set of molecules
QCA TD ID | tig, 1.3.0, 1.3.0 | ELF10 WBO | Chemical Structure | Relative energies | RMSD |
|---|---|---|---|---|---|
21540333 | (TIG5, t69, t69) | 0.977699 |  |  |  |
1762791 | (TIG5, t69, t69) | 1.009216 |  |  |  |
21272373 | (TIG5, t69, t69) | 0.937321 |  |  |  |
21540298 | (TIG5, t69, t69) | 0.981915 |  |  |  |
1762789 | (TIG5, t69, t69) | 0.979623 |  |  |  |
1762151 | (TIG5, t69, t69) | 1.010008 |  |  |  |
1762411 | (TIG5, t69, t69) | 0.970049 |  |  |  |
1762406 | (TIG5, t69, t69) | 1.015252 |  |  |  |
1762389 | (TIG5, t69, t69) | 0.979855 |  |  |  |
1762410 | (TIG5, t69, t69) | 1.012120 |  |  |  |
Test set molecule QCP-1762406 - a closer look at the QM & MM minimized geometries
1762406 | (TIG5, t69, t69) | 1.015252 | |  |  |
Legend:
blue licorice - tig_proof_of_concept FF
yellow licorice - OpenFF-1.3.0
ball & stick - QM geometry
One of the frames (frame 6) that shows a deviation in proton position on the neighboring NH group
