Plot FF relative energy vs. QM relative energy

MobleyLab / benchmarkff

Compare optimized geometries and energies from various force fields with respect to a QM reference.

MIT License

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Plot FF relative energy vs. QM relative energy #11

Open vtlim opened 4 years ago

vtlim commented 4 years ago

It could be interesting to see on a scatter plot specific conformers and their energies. Based on the histogram skews, there may be more points below y=x (perfect agreement) as the FF energies have skewed on the lower side (ddE<0) compared to QM.