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mlproject

Essential Links & Terms

Target Properties

Results

Target data extraction

Vibrational and thermodynamic properties
Anharmonic properties
- Lattice thermal conductivity
Elasticity
- Query elasticity data from Materials Project

ML Scripts

Feature selector
- ARFS Top Descriptors
- ARFS convergence tests
Correlation analysis
- Distance correlation
- Dependency graphs
Model Training
Model Explainer
- PFI + SHAP
Model Comparison
- Corrected resampled t-test to compare model improvement significance

Misc Visualization

Save figures
- Correlation Plots

API reference

mlproject package

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.rst

Anharmonic properties

Anharmonic properties#

Scripts to extract and save lattice thermal conductitvity dataset

Lattice thermal conductivity

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Read and extract last phonon dos peak frequency (\(cm^{-1}\))

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Lattice thermal conductivity

By Aakash Naik, Janine George

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