Include relative energies per method in analysis output

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Include relative energies per method in analysis output #71

Open dfhahn opened 3 years ago

dfhahn commented 3 years ago

In order to get a energy ranking in the QM method and the MM methods (possibly also compare the ranking), it would be good the include the relative energies per method in the analysis output, i.e.

dE_i = dE_i - dE_0

and not only the ddE_i, as it is done so far.