For single parameter FF (TIG5 only)
- Pavan Behara
The RMSD differences seen in a fit with a bunch of parameters being fit simultaneously are not so prevalent in case of a single parameter refit, only two cases that show a higher rmsd even with good agreement in energies are 1762057, 21540333, rest all are negligible differences.
RMSD plots of the MM minimized structures wrt the QM initial geometries for the following force fields:
For context, TIG5 - [#6X3:1]~[#7X3:2]-!@[#6X3:3]~@[#6:4] is a subset of t69 - [*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4], and the following force fields are trained on targets from substituted phenyl set.
tig5_interpolated: introducing TIG5 as a new interpolated parameter in 1.3.0 and placing it below t69
tig5_general: introducing TIG5 as a general torsion parameter in 1.3.0
t69_ general: refitting t69 in 1.3.0 on substituted phenyl
t69_interpolated: converting t69 to an interpolated parameter in 1.3.0
off_130_substituted_phenyl_updated: Openff-1.3.0 parameters [t43, t47, t69, t72, t74, t96, t97] refit on substituted phenyl set to have parity in comparison with the interpolated fits
QCA TD ID | tig, 1.3.0, 1.3.0 | ELF10 WBO | Chemical Structure | Relative energies | RMSD |
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1762057 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.961125 | 
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21540333 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.977699 |
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21272391 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.948766 |
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1762659 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.001833 |
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1762791 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.009216 |
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1762058 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.957823 |
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21272373 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.937321 |
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21540298 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.981915 |
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1762550 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.966336 |
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1762139 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.992143 |
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1762660 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.027414 |
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1762121 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.982741 |
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1762789 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.979623 |
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1762781 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.022455 |
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1762532 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.040534 |
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1762151 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.010008 |
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1762411 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.970049 |
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1762406 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.015252 |
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1762055 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.987194 |
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1762056 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.988277 |
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1762115 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.991034 |
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1762656 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.996707 |
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1762530 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.025111 |
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21272353 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.959415 |
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21540728 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.973745 |
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1762389 | (TIG5, TIG5, t69, t69int, t69, t69) | 0.979855 |
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1762410 | (TIG5, TIG5, t69, t69int, t69, t69) | 1.012120 |
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FF | Obj. fn value on the training set (44 targets) of tig5 only fit with different forcefields |
|---|---|
tig5_interpolated | 176.38 |
tig5_general | 204.51 |
t69_interpolated | 190.34 |
t69_general | 203.66 |
Off_1.3.0_trained_on_substituted_phenyl - | 214.64 |