QCOF ML potentials tuned on COF data outperform general MACE models for defective systems and reveal higher thermal defect sensitivity in CTF-1 versus COF-LZU1 with nearly invariant low-strain mechanics.
Sci.16, 3738–3754, 10.1039/D4SC06530A (2025)
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Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
QCOF ML potentials tuned on COF data outperform general MACE models for defective systems and reveal higher thermal defect sensitivity in CTF-1 versus COF-LZU1 with nearly invariant low-strain mechanics.