Tantardini, Christian; Kotykhov, Alexey S.; Gubaev, Konstantin; Hodapp, Max; Shapeev, Alexander V.; Novikov, van S. (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-11-13)
We propose a machine-learning interatomic potential for multi-component magnetic materials. In
this potential we consider magnetic moments as degrees of freedom (features) along with atomic
positions, atomic types, and lattice vectors. We create a training set with constrained DFT (cDFT) that
allows us to calculate energies of confgurations with non-equilibrium (excited) magnetic moments
and, ...