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)
Input force field : version 1.1.0 parsley (http://doi.org/10.5281/zenodo.3695094)
The objective function decreased from
8.710e+03to6.843e+03in 31 steps.
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
For the calculation, full benchmark set was used (25168 optimized geometries, plus relative energies of 2005 molecules). Detailed of the molecule selection can be found here: release-1-benchmarking/QM_molecule_selection
(1) Comparison of objective values from single point calculations on benchmark full set
Two types of benchmarks were done to compare the performances: (1) QM vs MM optimized geometries and (2) the relative energies between conformers at “QM optimized geometries”. The final objective function value(X2) from FB single point calculation gives a brief overview of the agreement between QM and MM. The lower X2 is, the better the force field reproduces QM structures and energetics.
| 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 |