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For clarity adding more plots with subset of data:
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Simpler Fits
Simple_fit1
Replacing t43, t44, t45 with an interpolated torsion parameter for the smarts pattern: “[*:1]~[#6X3:2]~[#6X3:3]~[*:4]” and fitting this FF to 170 targets from 14 datasets (listed below under fit0) that have a dihedral that matches this pattern. The objective function value is compared to the zeroth iteration of various other FFs and fits:
FF | X2 (obj. fn value) |
|---|---|
simple_fit1 | 165.65 |
openff_unconstrained-1.3.0 | 197.78 |
openff_unconstrained-1.2.0 | 213.94 |
fit4 | 171.60 |
fit4.1 | 183.29 |
Performance on Benchmarking set of molecules:
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To check whether the BM set is a good dataset to test these interpolated fits checked the performance on 'OpenFF Primary Benchmark 1 Torsion Set' from QCA:
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