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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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Improve Scaler class implementation
#26
hghcomphys
closed
1 year ago
0
Improve the design of the _Base class
#25
hghcomphys
closed
1 year ago
1
Move all atoms into simulation box
#24
hghcomphys
closed
2 years ago
1
Discrepancy between torchip and n2p2 descriptor values
#23
hghcomphys
closed
2 years ago
1
Replace relative imports with absolute imports
#22
hghcomphys
closed
1 year ago
1
Separate differentiation between descriptor and model
#21
hghcomphys
opened
2 years ago
0
Utilize advance indexing to improve performance
#20
hghcomphys
closed
1 year ago
0
read structure from ASE atoms
#19
hghcomphys
closed
1 year ago
1
Use **params instead of explicit attributes inside the trainer
#18
hghcomphys
closed
2 years ago
1
add LICENSE and AUTHORS before publishing
#17
hghcomphys
closed
1 year ago
0
remove multiple inheritance of base dataset class
#16
hghcomphys
closed
1 year ago
1
Correct definition of the loss function for neural network potential
#15
hghcomphys
closed
2 years ago
1
Read LAMMPS outputs directory into Structure
#14
hghcomphys
opened
2 years ago
0
Dump Structure data into file
#13
hghcomphys
closed
1 year ago
1
Add warning & error counter to Scaler
#12
hghcomphys
closed
2 years ago
1
Define a unit class
#11
hghcomphys
closed
1 year ago
2
Create a Singularity container image
#10
hghcomphys
opened
2 years ago
0
Add a context manager for logging
#9
hghcomphys
closed
2 years ago
1
Add download option for examples
#8
hghcomphys
opened
2 years ago
1
Save training history into file
#7
hghcomphys
opened
2 years ago
0
Update ratio for forces and energy in training loop
#6
hghcomphys
opened
2 years ago
0
Read and apply atomic energy references
#5
hghcomphys
closed
2 years ago
1
Fix re-run error in notebooks
#4
hghcomphys
closed
2 years ago
1
Separate force and energy batches in training loop
#3
hghcomphys
opened
2 years ago
0
Tools to generate RuNNer input.data from LAMMPS outputs
#2
hghcomphys
opened
2 years ago
0
Parallel structure loader
#1
hghcomphys
opened
2 years ago
1
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