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MobleyLab
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benchmarkff
Compare optimized geometries and energies from various force fields with respect to a QM reference.
MIT License
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Molecules of N-N, azetidine, and octahydrotetracene-like compounds
#19
howlfwq
opened
2 years ago
0
Add optimization methods for GFN2-xTB and AM1
#18
origamimantis
opened
3 years ago
1
WIP Updates for current dependencies
#17
pavankum
opened
3 years ago
0
Generalize some variables for plotting/analysis
#16
vtlim
opened
4 years ago
0
Update scripts
#15
dfhahn
closed
4 years ago
7
Add info/visualization on what actually ended up in the final set
#14
davidlmobley
closed
4 years ago
4
incorporate statistical analysis on overrepresented parameters
#13
vtlim
closed
4 years ago
0
Overrep
#12
vtlim
closed
4 years ago
0
Plot FF relative energy vs. QM relative energy
#11
vtlim
opened
4 years ago
0
Use TFD metric for conformer matching
#10
vtlim
opened
4 years ago
0
Explore subset of TFD bins
#9
vtlim
closed
4 years ago
1
Explore possibility of shallow potential energy surfaces for high TFD (low ddE) molecules
#8
vtlim
opened
4 years ago
0
match_minima plots: streamline by closing, fix grid format
#7
vtlim
closed
4 years ago
0
KDE smoothing of RMSD/TFD
#6
vtlim
opened
4 years ago
3
handling outlier molecules in `match_minima.py`
#5
vtlim
opened
4 years ago
2
align grid for individual molecule RMSE bar plots
#4
vtlim
closed
4 years ago
1
analyze overrepresented parameters in regions of high RMSD/TFD tails
#3
vtlim
closed
4 years ago
2
Add new analysis functions and output plots
#2
vtlim
closed
4 years ago
4
initial commit
#1
vtlim
closed
4 years ago
0