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Molecules of N-N, azetidine, and octahydrotetracene-like compounds

Status: Open.

#19 In MobleyLab/benchmarkff;

· howlfwq opened on Aug 9, 2022

Generalize some variables for plotting/analysis

good first issueGood for newcomersGood for newcomers

Status: Open.

#16 In MobleyLab/benchmarkff;

· vtlim opened on Sep 27, 2020

Plot FF relative energy vs. QM relative energy

exploratoryMay be interesting for future investigationMay be interesting for future investigation

Status: Open.

#11 In MobleyLab/benchmarkff;

· vtlim opened on May 8, 2020

Use TFD metric for conformer matching

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In MobleyLab/benchmarkff;

· vtlim opened on May 8, 2020

Explore possibility of shallow potential energy surfaces for high TFD (low ddE) molecules

exploratoryMay be interesting for future investigationMay be interesting for future investigation

Status: Open.

#8 In MobleyLab/benchmarkff;

· vtlim opened on May 3, 2020

KDE smoothing of RMSD/TFD

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#6 In MobleyLab/benchmarkff;

· vtlim opened on Feb 7, 2020

handling outlier molecules in <code>match_minima.py</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#5 In MobleyLab/benchmarkff;

· vtlim opened on Feb 7, 2020