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Active learning of collinear magnetic Moment Tensor Potentials using the spin-MLIP package from soft-constrained spin-polarized DFT calculations: a case study of Fe-Pd

Burov, Arseniy et al.
arXiv (All) · Papers
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atomic-physicsmaterials-science
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for fitting of magnetic MLIPs is spin-polarized density functional the
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