Make figure colors consistent
JHorton has mentioned that we should check charged vs. neutral molecules to check performance.
JW – I don’t like that this is dependent on the order that the points are plotted
JW – Also it looks like we’re doing better on charged molecules than uncharged, since the blue cloud is bigger than the red
JW – Also, I’m not sure that it’s helpful to show the signed error, since it may not indicate what we want
LD – It looks like the blue distribution is more spread than the red distribution
LD – Also, we need to communicate that the uncharged error is smaller than the charged error. It looks different because there are a different number of points.
DD – We should present the standard deviation, NOT the standard deviation of the mean.
JW+LD – Could do scatter with histograms on the axes, but put it in the supp info. Because the scatter by itself doesn’t tell an interesting story, it’s just good for readers to see that there is no trend.
LD – JHorton and DMobley looked at these and noted that, while the charged error is more negative, OpenFF didn’t train on charged mols. Also that OPLS had a more negative mean error on charged mols and that custom parameters didn’t help much. Also that OPLS did well on RMSD but just about as poorly as others on ddE.
