Page Comparison

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Here we again see a large energy range for all of the molecules similar to set 1
We also see a general increase in accuracy with each version of the openff forcefields
All of the forcefields disagree with QM on the lowest energy structure in the validation sets
the performance of gaff-2.11 is comparable to openff-1.3.0 for the parent and fragment 1, but gaff is better for fragment 2

Molecule

Openff-1.0.0

Openff-1.2.1

Openff-1.3.0

Gaff-2.11

Code Block
Slope 0.512 RMSE 16.901 kcal/mol Intercept -3.202 Std Error 0.011

Code Block
Slope 0.625 RMSE 15.132 kcal/mol Intercept -4.510 Std Error 0.011

Code Block
Slope 0.705 RMSE 13.141 kcal/mol Intercept -4.526 Std Error 0.013

Code Block
Slope 0.718 RMSE 12.359 kcal/mol Intercept -4.176 Std Error 0.011

Code Block
Slope 0.441 RMSE 16.249 kcal/mol Intercept -1.064 Std Error 0.011

Code Block
Slope 0.558 RMSE 14.058 kcal/mol Intercept -1.969 Std Error 0.012

Code Block
Slope 0.650 RMSE 9.674 kcal/mol Intercept 0.253 Std Error 0.012

Code Block
Slope 0.702 RMSE 9.835 kcal/mol Intercept -1.509 Std Error 0.011

Code Block
Slope 0.476 RMSE 13.882 kcal/mol Intercept -2.333 Std Error 0.009

Code Block
Slope 0.575 RMSE 11.564 kcal/mol Intercept -2.139 Std Error 0.009

Code Block
Slope 0.687 RMSE 9.988 kcal/mol Intercept -2.924 Std Error 0.010

Code Block
Slope 0.798 RMSE 5.571 kcal/mol Intercept -0.715 Std Error 0.009

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Versions Compared