Issues

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

  MobleyLab/benchmarkff#19 · Filter by author howlfwq opened on Aug 9, 2022

• Generalize some variables for plotting/analysis

  good first issue
  MobleyLab/benchmarkff#16 · Filter by author vtlim opened on Sep 27, 2020

• Plot FF relative energy vs. QM relative energy

  exploratory
  MobleyLab/benchmarkff#11 · Filter by author vtlim opened on May 8, 2020

• Use TFD metric for conformer matching

  enhancement
  MobleyLab/benchmarkff#10 · Filter by author vtlim opened on May 8, 2020

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

  exploratory
  MobleyLab/benchmarkff#8 · Filter by author vtlim opened on May 3, 2020

• KDE smoothing of RMSD/TFD

  help wanted
  MobleyLab/benchmarkff#6 · Filter by author vtlim opened on Feb 7, 2020
  3

• handling outlier molecules in match_minima.py

  enhancement
  MobleyLab/benchmarkff#5 · Filter by author vtlim opened on Feb 7, 2020
  2