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hghcomphys
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pantea
A Python library for developing machine learning interatomic potentials, based on JAX.
https://pantea.readthedocs.io
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Develop
#76
hghcomphys
closed
1 month ago
0
Develop: optimzied acsf gradient kernel per element
#75
hghcomphys
closed
2 months ago
0
applied changes needed due to new version of JAX, updated examples
#74
hghcomphys
closed
2 months ago
0
added autodiff and direct gradient methods to lj potential
#73
hghcomphys
closed
2 months ago
0
Develop: refactoring descriptor scaler
#72
hghcomphys
closed
9 months ago
0
Develop: improved dataset
#71
hghcomphys
closed
9 months ago
0
Develop (md-jax)
#70
hghcomphys
closed
10 months ago
0
removed boilerplat env vars, set default precision to float64
#69
hghcomphys
closed
10 months ago
0
A bit of refactoring with a focus on simulation module
#68
hghcomphys
closed
10 months ago
0
rename package name to pantea
#67
hghcomphys
closed
1 year ago
0
Improved ACSF cutoff function and added documentations
#66
hghcomphys
closed
1 year ago
0
Refactoring (RuNNer) datasets
#65
hghcomphys
closed
1 year ago
0
The total energy of MD simulator is not conserve in NVE ensemble
#64
hghcomphys
opened
1 year ago
0
Refactoring structure
#63
hghcomphys
closed
1 year ago
0
jax.jit decorator issue for the calculate_distance() method in Structure class
#62
hghcomphys
closed
1 year ago
2
Develop
#61
hghcomphys
closed
1 year ago
0
Develop
#60
hghcomphys
closed
1 year ago
0
improve base jaxip pytree class #57
#59
hghcomphys
closed
1 year ago
0
Check jit static/dynamic attributes for a dataclass
#58
hghcomphys
closed
1 year ago
1
Use BaseJaxPytreeDataClass as composition instead of inheritance
#57
hghcomphys
closed
1 year ago
1
Kalman filter issue for a system with multiple elements
#56
hghcomphys
closed
1 year ago
1
Implement Kalman filter
#55
hghcomphys
closed
1 year ago
1
Set number of hidden layers separately for each element
#54
hghcomphys
opened
1 year ago
0
Adding sphinx autodoc for dataclasses, namedtuples, typeddicts, etc.
#53
hghcomphys
closed
1 year ago
1
Apparent performance reduction as the number of batches increases in each epoch
#52
hghcomphys
closed
1 year ago
1
Prefetching dataset is required to get the better computational performance on GPU
#51
hghcomphys
opened
1 year ago
0
Unexpected data transfer via PCI when training model on GPU
#50
hghcomphys
opened
1 year ago
1
Dump potential files into the RuNNer/N2P2 format
#49
hghcomphys
opened
1 year ago
0
Add jupyter notebooks automatically to the documentation
#48
hghcomphys
closed
1 year ago
1
Add benchmarks
#47
hghcomphys
opened
1 year ago
0
Using TypedDict for potential settings
#46
hghcomphys
closed
1 year ago
1
Add tests to model, atomic potential, and nnp modules
#45
hghcomphys
closed
1 year ago
0
Use nglview to visualize structures in jupyter notebooks
#44
hghcomphys
closed
2 months ago
1
Remove the dtype initialization from the class constructors
#43
hghcomphys
closed
1 year ago
0
Using scipy cKDtree for finding neighbor atoms inside a cutoff radius
#42
hghcomphys
opened
1 year ago
0
Add a simple md simulator utility module
#41
hghcomphys
closed
1 year ago
1
ACSF scaler seems to give out range values for some scaler types
#40
hghcomphys
opened
1 year ago
0
define separated jit and normal kernels in order to reduce compilation time
#39
hghcomphys
closed
1 year ago
0
add tensorboard writer to the trainer
#38
hghcomphys
opened
1 year ago
0
move compare between two structures to utils
#37
hghcomphys
closed
1 year ago
1
remove strict cutoff argument in Structure class
#36
hghcomphys
closed
1 year ago
0
read potential settings also from an input dictionary
#35
hghcomphys
closed
1 year ago
1
Use asserts instead of logger.error when program must exit
#34
hghcomphys
closed
1 year ago
1
Split descriptor calculation as a separate python package
#33
hghcomphys
closed
1 year ago
0
remove jax.jit decorator from small functions/methods
#32
hghcomphys
opened
1 year ago
0
fix jit static arguments using jax pytree utils
#31
hghcomphys
closed
1 year ago
1
Define grad helper functions inside class/function
#30
hghcomphys
closed
1 year ago
0
Use dataclass for ASE radial and angular terms
#29
hghcomphys
closed
1 year ago
0
Separate structure tensors based on element type
#28
hghcomphys
opened
1 year ago
0
optimize ASF descriptor calculation using torch.jit.script
#27
hghcomphys
closed
2 years ago
1
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