(WIP) v1.2.0-RC2 fitting result summary

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+03 to 6.843e+03 in 31 steps.

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.

(2) QM vs MM optimized geometries