MobleyLab/benchmarkff

Issues

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

  #19 opened 2 years ago by howlfwq
  0

• handling outlier molecules in `match_minima.py`

  #5 opened 5 years ago by vtlim
  2

• KDE smoothing of RMSD/TFD

  #6 opened 5 years ago by vtlim
  3

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

  #8 opened 5 years ago by vtlim
  0

• Use TFD metric for conformer matching

  #10 opened 5 years ago by vtlim
  0

• Plot FF relative energy vs. QM relative energy

  #11 opened 5 years ago by vtlim
  0

• Generalize some variables for plotting/analysis

  #16 opened 4 years ago by vtlim
  0

• Explore subset of TFD bins

  #9 opened 4 years ago by vtlim
  1

• align grid for individual molecule RMSE bar plots

  #4 opened 5 years ago by vtlim
  1