Universal machine-learning interatomic potentials fail standard melt-quench amorphous-structure generation, expanding IrO2 to gas-like densities; a fixed-volume quench plus low-temperature NPT equilibration restores AIMD-matching densities across 30 materials.
Amorphous-to-Crystal Transition in Quasi-Two-Dimensional MoS2: Implications for 2D Electronic Devices,
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Melt-Quench Failures and Practical Solutions for Universal Machine-Learning Interatomic Potentials in Amorphous Structure Generation
Universal machine-learning interatomic potentials fail standard melt-quench amorphous-structure generation, expanding IrO2 to gas-like densities; a fixed-volume quench plus low-temperature NPT equilibration restores AIMD-matching densities across 30 materials.