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- Status: Open.#19 In MobleyLab/benchmarkff;
- Status: Open.#16 In MobleyLab/benchmarkff;
Plot FF relative energy vs. QM relative energy
exploratoryMay be interesting for future investigationMay be interesting for future investigationStatus: Open.#11 In MobleyLab/benchmarkff;Use TFD metric for conformer matching
enhancementNew feature or requestNew feature or requestStatus: Open.#10 In MobleyLab/benchmarkff;Explore possibility of shallow potential energy surfaces for high TFD (low ddE) molecules
exploratoryMay be interesting for future investigationMay be interesting for future investigationStatus: Open.#8 In MobleyLab/benchmarkff;KDE smoothing of RMSD/TFD
help wantedExtra attention is neededExtra attention is neededStatus: Open.#6 In MobleyLab/benchmarkff;handling outlier molecules in
match_minima.pyenhancementNew feature or requestNew feature or requestStatus: Open.#5 In MobleyLab/benchmarkff;