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faster-molecular-hessians
Reduce the amount of computation needed for Hessians using machine learning
MIT License
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Add configurations needed for Aurora
#40
WardLT
closed
6 months ago
0
Use per-element ML models for local descriptors
#39
WardLT
closed
6 months ago
0
Add ability to run ExaChem
#38
WardLT
closed
6 months ago
0
Add function which returns the MVN
#37
WardLT
closed
6 months ago
0
Have energy models produce probability distribution of Hessians
#36
WardLT
closed
6 months ago
0
Add CLI support for approximate Hessians
#35
WardLT
closed
6 months ago
0
Add a simple sampling strategy
#34
WardLT
closed
6 months ago
0
Add support for radicals
#33
WardLT
closed
6 months ago
0
Test deployment on Theta
#32
WardLT
closed
6 months ago
0
Add ability to deploy on HPC
#31
WardLT
closed
6 months ago
0
Add a dynamic workflow
#30
WardLT
closed
6 months ago
0
Separate relaxation settings from hessian settings
#29
WardLT
closed
6 months ago
0
Add scaling for vibrational frequencies
#28
WardLT
closed
7 months ago
1
Add vibrations along estimated vibrational modes
#27
WardLT
closed
7 months ago
1
Add internal coordinate harmonic model
#26
WardLT
closed
7 months ago
0
use internal coordinates in linear model (linear_internals.py)
#25
snelliott
closed
7 months ago
1
Explore saddle points
#24
WardLT
opened
7 months ago
1
Compare accuracy between methods after scaling
#23
WardLT
closed
7 months ago
0
Compare sampling methods for the same molecule
#22
WardLT
closed
7 months ago
0
Explore fitting lower-energy molecules more accurately
#21
WardLT
opened
7 months ago
0
Ensure that notebooks are cleared on commit
#20
WardLT
closed
7 months ago
0
Add SOAP forcefields
#19
WardLT
closed
8 months ago
1
Make sure we clean out the notebooks before commiting
#18
WardLT
opened
9 months ago
1
Sample as if computing numerical
#17
WardLT
closed
9 months ago
0
Establish an error bar for the finite displacement method
#16
WardLT
closed
6 months ago
1
Adding in a spring constant model
#15
WardLT
closed
6 months ago
2
Separate notebooks for exact answer, steps in fitting
#14
WardLT
closed
9 months ago
0
Allow use of MOPAC in proof of concept
#13
WardLT
closed
9 months ago
0
Switch to using xTB for demonstration computations
#12
WardLT
closed
9 months ago
0
Implement varied routes for sampling data
#11
WardLT
closed
6 months ago
3
Use Dscribe's MBTR derivatives to accelerate hessian computation
#10
WardLT
opened
9 months ago
1
Simplify hyperparameter optimization for MBTR
#9
WardLT
closed
7 months ago
1
Add computing Hessians using MBTR forcefield
#8
WardLT
closed
9 months ago
0
Fit the Hessian matrix in an internal coordinate system
#7
WardLT
closed
7 months ago
0
Add linear terms to harmonic model
#6
WardLT
closed
10 months ago
0
Add CI
#5
WardLT
closed
10 months ago
0
Assume that force is nonzero at zero displacement
#4
WardLT
closed
10 months ago
0
scikit-learn added to environment
#3
snelliott
closed
10 months ago
0
Rename and Re-explain Energy Models
#2
WardLT
closed
10 months ago
0
Baseline: Assume all parameters are unrelated
#1
WardLT
closed
10 months ago
0