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samwaseda authored Nov 1, 2023
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# Summary

Magnetic interactions account for a significant portion of free energy in certain materials, ranging from iron, whose ground state would be wrongly predicted without considering magnetic interactions [@friak2001ab], to Heusler alloys, whose magnetic properties could allow for the development of highly efficient refrgiration systems. In materials science, the Heisenberg model is frequently employed to heuristically compute the potential energy. There are two main methods to make use of the Heisenberg model at finite temperature: one is the Monte Carlo method for an efficient free energy minimization, the other is spin dynamics for the calculation of spin configuration evolution.
Magnetic interactions account for a significant portion of free energy in certain materials, ranging from iron, whose ground state would be wrongly predicted without considering magnetic interactions [@friak2001ab], to the magnetocaloric effects of Heusler alloys [@weiss1917phenomene], whose magnetic properties could allow for the development of highly efficient refrgiration systems. In materials science, the Heisenberg model is frequently employed to heuristically compute the potential energy. There are two main methods to make use of the Heisenberg model at finite temperature: one is the Monte Carlo method for an efficient free energy minimization, the other is spin dynamics for the calculation of spin configuration evolution.

`mamonca` is a C++-based python software package for the computation of magnetic interactions in solid materials. It has a clear interface consisting of setters (methods starting with `set_`) for inputs and getters (methods starting with `get_`). It has also an excellent interactivity, as the parameters can be changed on-the-fly, as well as the outputs can be retrieved in the same way. In order to have full flexibility in terms of multi-component systems and inclusion of defects, `mamonca` outsourced the structure definition, so that the user can analyse the interactions externally using a software package like pyiron [@janssen2019pyiron] or Atomic Structure Environment (ASE) [@larsen2017atomic]. `mamonca` has also high flexibility in defining the Hamiltonian, as it allows the user to define not only the classical Heisenberg model, but higher order components including the longitudinal variation can be defined, as it has been employed for Fe-Mn systems [@schneider2021ab]. In addition to the classical Monte Carlo and spin-dynamics, `mamonca` allows also for an addition of Metadynamics [@theodoropoulos2000coarse] and magnetic thermodynamic integration [@frenkel2023understanding], which can deliver the free energy variation.

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