Note: This post will be moved to Force Field / FF releases / Parsley minor release(s) once it is ready to be shared.
Fitting Data and Results
Fitting targets: 2nd generation training sets (link for the details of the training set generation scheme: http://doi.org/10.5281/zenodo.3777278)
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Initial X2 | Final X2 | |
|---|---|---|
v1.2.0-RC1(https://openforcefield.atlassian.net/wiki/x/AQC4F ) | 3.619E+04 | 6.877E+03 |
v1.2.0-RC2 | 8.710E+03 | 6.843E+03 |
Benchmark Results
Benchmark data
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| objective value (X2) |
|---|---|
initial guess | 29,469 |
v1.1.0 | 20,097 |
v1.2.0-preliminary (link: http://doi.org/10.5281/zenodo.3781313 ) | 16,939 |
v1.2.0-RC1 | 16,713 |
v1.2.0-RC2 | running now |
(2) QM vs MM optimized geometries
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