• Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al 

      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, ...