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XanaduAI
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GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Apache License 2.0
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Nuclear gradients: Stresses
#97
jackbaker1001
opened
11 months ago
0
Nuclear gradients: Forces
#96
jackbaker1001
opened
11 months ago
0
Updated experiment scripts
#95
PabloAMC
closed
11 months ago
0
Exporting models to use in popular DFT codes
#94
jackbaker1001
opened
12 months ago
0
Add periodic boundary conditions with full 1BZ sampling
#93
jackbaker1001
closed
12 months ago
0
Bug fix: gamma point PBC code now works in SCF mode
#92
jackbaker1001
closed
1 year ago
0
Gamma point calculations with PBCs: solids
#91
jackbaker1001
closed
1 year ago
0
Deleting the unused branches
#90
PabloAMC
opened
1 year ago
0
Update example_molecule_01.ipynb
#89
PabloAMC
closed
1 year ago
0
Add colab buttons to the notebooks
#88
PabloAMC
closed
1 year ago
2
Update README.md
#87
PabloAMC
closed
1 year ago
0
Update README.md
#86
PabloAMC
closed
1 year ago
0
README.md simplifications
#85
jackbaker1001
closed
1 year ago
0
Add periodic boundary conditions
#84
PabloAMC
closed
12 months ago
4
Sharding the computation between GPUs
#83
PabloAMC
opened
1 year ago
5
Additional docstrings
#82
PabloAMC
closed
1 year ago
0
36 rename some of the functions
#81
PabloAMC
closed
1 year ago
0
Figure out Google collab integration for example notebooks
#80
jackbaker1001
closed
1 year ago
3
78 make basic and intermediate examples into notebooks
#79
PabloAMC
closed
1 year ago
0
Make basic and intermediate examples into notebooks
#78
jackbaker1001
closed
1 year ago
0
Update README.md
#77
jackbaker1001
closed
1 year ago
0
Add caption to animation in README.md
#76
jackbaker1001
closed
1 year ago
0
Light and dark mode animations in README
#75
jackbaker1001
closed
1 year ago
0
Unifying the notation between the jitted and non-jitted orbital optimizers.
#74
PabloAMC
closed
1 year ago
0
Unifying notation between jitted and non-jitted orbital optimizers
#73
PabloAMC
closed
1 year ago
0
The return of the NaN
#72
jackbaker1001
opened
1 year ago
8
There is still checkpointing and other files in the repo
#71
jackbaker1001
closed
1 year ago
2
Add "Open in colab" button in the jupyter notebook.
#70
PabloAMC
closed
1 year ago
0
Add an "Open in colab" button to the jupyter notebook in the examples folder
#69
PabloAMC
closed
1 year ago
0
Getting started jupyter notebook included as a basic tutorial
#68
jackbaker1001
closed
1 year ago
0
Do we want to make Grad DFT pip-listed and installable?
#67
PabloAMC
opened
1 year ago
1
Integration with Jax-XC
#66
PabloAMC
opened
1 year ago
2
Reduce CI costs and time
#65
jackbaker1001
closed
1 year ago
0
Reduce CI costs
#64
jackbaker1001
closed
1 year ago
0
18 useful functionality should be loadable from top level module
#63
PabloAMC
closed
1 year ago
2
Various test tidy-ups and removal of Pubchempy dependence
#62
jackbaker1001
closed
1 year ago
0
Remove all the from grad_dft.file import function, particularly from examples
#61
PabloAMC
closed
1 year ago
3
Give credit to PySCF
#60
PabloAMC
closed
1 year ago
0
37 removing stop gradient for the non xc energy calculation
#59
PabloAMC
closed
1 year ago
1
Removing stop_gradient and computing the nonXC Fock matrix contribution with autodifferentiation
#58
PabloAMC
closed
1 year ago
0
52 make clipping constant consistent throughout the code
#57
PabloAMC
closed
1 year ago
0
Clip constant set to 1e-30, scf_train_loops returns (energy, molecule)
#56
PabloAMC
closed
1 year ago
0
Remove Pubchempy dependence from tests
#55
jackbaker1001
closed
1 year ago
0
Implementation of loss functions, unit tests and integrations tests for training
#54
jackbaker1001
closed
1 year ago
0
Implement a less computationally demanding version of LYP
#53
PabloAMC
opened
1 year ago
1
Make clipping constant consistent throughout the code
#52
PabloAMC
closed
1 year ago
0
16 fix failing examples
#51
PabloAMC
closed
1 year ago
0
Demonstrate parallel execution of a loss function
#50
jackbaker1001
opened
1 year ago
3
Better documentation and jaxtyping fixing
#49
PabloAMC
closed
1 year ago
0
20 implement the harris foulkes energy
#48
PabloAMC
closed
1 year ago
3
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