A new equivariant space group framework constructs magnetic Hamiltonians with explicit dependence on magnetic order orientation n, enabling analysis of dynamics-driven topological pumping and ab-initio modeling of real materials.
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cond-mat.mtrl-sci 3years
2026 3verdicts
UNVERDICTED 3representative citing papers
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
New ACE and MACE potentials for InP achieve at most 4% error on partial dislocation formation energies versus DFT, outperforming literature models by factors of 4-12 while being computationally faster.
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Equivariant Space Group and Hamiltonian for Collinear Magnetic Systems
A new equivariant space group framework constructs magnetic Hamiltonians with explicit dependence on magnetic order orientation n, enabling analysis of dynamics-driven topological pumping and ab-initio modeling of real materials.
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Generation of magnetic metal-organic frameworks
Fine-tuning CHGNet on OMDB data and performing site substitution on QMOF prototypes yields novel highly magnetic MOFs.
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Accurate and Efficient Interatomic Potentials for Dislocations in InP
New ACE and MACE potentials for InP achieve at most 4% error on partial dislocation formation energies versus DFT, outperforming literature models by factors of 4-12 while being computationally faster.