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Many-body expansions
Training
Predicting
Interfaces
API
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- Alchemy
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  - mbeAlchemyScale
- Analysis
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- Data sets
- Descriptors
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- GDML
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  - Descriptor
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  - Training
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  - Symmetries
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  - Predictions
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    - GDMLPredict
    - _predict_wkr
  - Sample
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    - draw_strat_sample
- Interfaces
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  - ASE
- Logger
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  - GDMLLogger
  - set_log_level
- Losses
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- MBE
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- Models
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- Prediction Sets
- Periodic
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  - Cell
- Predictors
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- Stress
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- Structure generation
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  - packmol_gen
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    - get_packmol_input
    - run_packmol
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- Switching functions
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  - linear_switching
- Training
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  - mbGDMLTrain
- Utilities
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Contributing

Version

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`mbgdml.interfaces`#

ASE

mbeCalculator

draw_strat_sample

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