hghcomphys/pantea
A Python library for developing machine learning interatomic potentials, based on Google JAX.
PythonNOASSERTION
Issues
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Implement Kalman filter
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Add benchmarks
#47 opened - 1
Using TypedDict for potential settings
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Add a simple md simulator utility module
#41 opened - 0
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add tensorboard writer to the trainer
#38 opened - 1
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Improve Scaler class implementation
#26 opened - 1
Improve the design of the _Base class
#25 opened - 1
Move all atoms into simulation box
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read structure from ASE atoms
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Dump Structure data into file
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Add warning & error counter to Scaler
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Define a unit class
#11 opened