An updated LAMMPS version of H-AdResS enables dual-resolution simulations of interfaces in porous solids, keeping atomistic accuracy while raising efficiency.
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2026 2verdicts
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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.
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Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
An updated LAMMPS version of H-AdResS enables dual-resolution simulations of interfaces in porous solids, keeping atomistic accuracy while raising efficiency.
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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.