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cond-mat.mtrl-sci2024
Actively-trained magnetic Moment Tensor Potentials for mechanical, dynamical, and thermal properties of paramagnetic CrN
Alexey S. Kotykhov, Max Hodapp, Christian Tantardini +4
We present a protocol for automated fitting of magnetic Moment Tensor Potential explicitly including magnetic moments in its functional form. For the fitting of this potential we u…
cond-mat.mtrl-sci2024★ 9 cited
Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials
Alexey S. Kotykhov, Konstantin Gubaev, Vadim Sotskov +4
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of ou…