Log10 (Max of mean squared displacements @ 300K - Ų) - log_msd_max_300

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	0.04176	0.11586	0.03008	0.08362	0.98226	0.86192
min	0.0412	0.1026	0.0296	0.0783	0.9811	0.8349
max	0.0429	0.1296	0.0306	0.0901	0.9828	0.8962
std	0.000608605	0.00937691	0.000411825	0.00391479	0.000601997	0.0200716

RF - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.04198	0.1156	0.0302	0.08328	0.98208	0.8628
min	0.041	0.1056	0.0298	0.0799	0.9814	0.8362
max	0.0426	0.1291	0.0305	0.0894	0.9828	0.8901
std	0.000601332	0.00849612	0.000289828	0.00338609	0.000448999	0.0174557

MODNet - MATMINER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.04064	0.09852	0.02614	0.06868	0.98306	0.9005
min	0.0349	0.0842	0.0241	0.0634	0.9796	0.8818
max	0.0445	0.1067	0.0287	0.074	0.9875	0.9199
std	0.00372752	0.00779446	0.00178281	0.00360189	0.00297765	0.0126056

MODNet - MATMINER+LOBSTER

	train_rmse	test_rmse	train_errors	test_errors	train_r2	test_r2
mean	0.05012	0.10126	0.0329	0.0713	0.97384	0.89448
min	0.041	0.0838	0.0263	0.0614	0.9621	0.8674
max	0.0611	0.113	0.0414	0.08	0.9827	0.9206
std	0.00776696	0.0103463	0.00522915	0.0059154	0.00800565	0.018694

Corrected resampled t-test on 10-fold CV

Summary

	t_stat	p_value	significance_stars	d_av	rel_improvement	percent_folds_improved
RF	-0.60132	0.718768		-0.0607798	-0.738075	50
MODNet	-0.0193823	0.50752		-0.00312063	-0.0453477	60

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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