Vibrational entropy @ 25K - meV/atom - S_25

ARFS Top features

ARFS selected descriptors

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Correlation analysis

Distance correlation

Dependency graphs

Feature learnability

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Model performance

5-Fold CV Metrics overview

RF - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.00188	0.00516	0.0011	0.00304	0.98784	0.9066
min	0.0018	0.0049	0.0011	0.0029	0.9875	0.8865
max	0.0019	0.0054	0.0011	0.0033	0.9885	0.9177
std	4e-05	0.000162481	0	0.000135647	0.000377359	0.0111821

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.0019	0.00514	0.0011	0.00302	0.98788	0.90752
min	0.0019	0.0047	0.0011	0.0028	0.9876	0.8869
max	0.0019	0.0054	0.0011	0.0033	0.9882	0.9237
std	0	0.000233238	0	0.00016	0.000248193	0.0124175

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.00424	0.00496	0.0025	0.00292	0.9374	0.9108
min	0.0035	0.0043	0.0021	0.0027	0.9194	0.8514
max	0.0049	0.0062	0.0029	0.0034	0.9571	0.9407
std	0.000588558	0.000665132	0.000303315	0.000256125	0.0160371	0.0313205

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.0039	0.00488	0.00236	0.00282	0.94618	0.9166
min	0.003	0.0045	0.0019	0.0026	0.9275	0.8886
max	0.0046	0.0057	0.0027	0.0031	0.9703	0.9312
std	0.000572713	0.000421426	0.000287054	0.000172047	0.0155999	0.0157547

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	0.491623	0.317376		0.0530089	0.527968	70
MODNet	0.176431	0.431931		0.0834732	0.975095	50

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Model Explainer

PFI

SHAP

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Misc

ARFS n-iter convergence checks

MAE/ fold from 10-fold CV

Alternative visual summary of input data for t-test