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[DATA SET] A Constraint-Modulated Rate Law Outperforming VFT and Its Modern Alternatives Across Canonical Glass-Forming Liquids

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DataCite Commons2026-05-04 更新2026-05-07 收录
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https://zenodo.org/doi/10.5281/zenodo.19431915
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This archive contains raw data, fitted parameters, reproducible code, and the full protocol document for the evaluation of the CPA + Constraint (CPA + C) viscosity model against VFT, MYEGA (Mauro et al. 2009), and Avramov–Milchev (1988) across five canonical glass-forming datasets spanning fragile molecular liquids and an intermediate network glass-former. The accompanying paper is available at arXiv:2511.16791.CPA + C outperforms VFT, MYEGA, and Avramov–Milchev on four of five datasets, with margins reaching ΔAIC = 140.9 over MYEGA and 124.4 over Avramov–Milchev on the largest dataset (salol, n = 95). On one dataset (Laughlin OTP, n = 35, the narrowest temperature range), Avramov–Milchev achieves the best fit, as expected when the measurement window is too narrow for the constraint transition to be resolved. BIC confirms the same ranking on all five datasets. Leave-one-out cross-validation on the salol dataset shows CPA + C generalizes to held-out data with mean absolute prediction error 3× lower than the next-best model. A smooth sigmoid replacement for the piecewise constraint function yields equivalent or improved fit quality, confirming insensitivity to the functional form.Version 3 adds a nonparametric bootstrap robustness analysis on the Laughlin salol dataset (1000 resamples) confirming that the ΔAIC margins are tight: every one of the 1000 resamples yields ΔAIC well above the conventional strong-evidence threshold for all three comparators. The bootstrap and sigmoid-variant analyses are reported in two appendices added to the manuscript in v3.All code is provided. Run the Python scripts to reproduce each number. The fitting code can be applied directly to any viscosity–temperature series in the same format, facilitating independent replication and extension to additional glass families.
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Zenodo
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2026-04-12
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