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Plot FF relative energy vs. QM relative energy #11

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vtlim opened this issue May 8, 2020 · 0 comments
Open

Plot FF relative energy vs. QM relative energy #11

vtlim opened this issue May 8, 2020 · 0 comments
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exploratory May be interesting for future investigation

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@vtlim
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vtlim commented May 8, 2020

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.
@vtlim vtlim added the exploratory May be interesting for future investigation label Nov 6, 2020
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