A GNN Monte Carlo framework predicts that surface termination disorder in MXenes creates a peak in electrical conductivity near the order-disorder transition, while optical conductivity stays composition-controlled.
Thermal conductivity modeling on highly disordered crystalline Y _ 1-x Nb _x O _ 1.5+x : Beyond the phonon scenario
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A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials
A GNN Monte Carlo framework predicts that surface termination disorder in MXenes creates a peak in electrical conductivity near the order-disorder transition, while optical conductivity stays composition-controlled.