...
The output files are very similar. They only contain one more column giving the name of the MM conformer which was matched to the reference (QM) conformer, i.e. which was closest based on the RMSD.
...
6-2. Generate plots
The final openff-benchmark report plots
command takes the directory containing the csv files as an input (either the output of compare-forcefields
or match-minima
).
...