MobleyLab / benchmarkff

Compare optimized geometries and energies from various force fields with respect to a QM reference.
MIT License
13 stars 8 forks source link

incorporate statistical analysis on overrepresented parameters #13

Closed vtlim closed 4 years ago

vtlim commented 4 years ago

This PR greatly extends tailed_parameters.py to include the one-sample Z-test of proportions to identify parameters which may be overrepresented in high RMSD/TFD regions. Error bars are computed as 95% confidence intervals from the Z-tests. The null hypothesis is that the high_tfd representation ratio is the same as the whole_set representation ratio, and a two-tailed test is applied to determine whether to reject the null hypothesis.