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paper.md

@@ -34,7 +34,7 @@ Magnetic interactions account for a significant portion of free energy in certai
 
 # Statement of need
 
-`mamonca` is a C++-based python software package for the computation of magnetic interactions in solid materials. All inputs and outputs are given by setters (starting with `set_`) and getters (starting with `get_`), in order for `mamonca` to spare file-reading and writing, in strong contrast to other existing software packages [@kawamura2017quantum; @bauer2011alps]. As a result, it has an excellent interactivity, as the parameters can be changed on-the-fly, as well as the outputs can be retrieved at any interval chosen by the user. With `mamonca`, the user can analyse any structure that can be defined by other software packages such as Atomic Structure Environment (ASE) [@larsen2017atomic] or pyiron [@janssen2019pyiron], as it takes only the exchange parameters and does not require the knowledge of the structure, which is a strong contrast to existing software packages [@kawamura2017quantum; @bauer2011alps]. `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, as it has been employed for Fe-Mn systems [@schneider2021ab]. The input parameters for the Hamiltonian can be straightforwardly obtained using a workflow tool such as pyiron, or other calculation software packages such as TB2J [@he2021tb2j]. 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.
+`mamonca` is a C++-based python software package for the computation of magnetic interactions in solid materials. All inputs and outputs are given by setters (starting with `set_`) and getters (starting with `get_`), in order for `mamonca` to spare file-reading and writing, in strong contrast to other existing software packages [@kawamura2017quantum; @bauer2011alps]. As a result, it has excellent interactivity, as the parameters can be changed on-the-fly, as well as the outputs can be retrieved at any interval chosen by the user. With `mamonca`, the user can analyse any structure that can be defined by other software packages such as Atomic Structure Environment (ASE) [@larsen2017atomic] or pyiron [@janssen2019pyiron], as it takes only the exchange parameters and does not require the knowledge of the structure, which is a strong contrast to existing software packages [@kawamura2017quantum; @bauer2011alps]. `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, as it has been employed for Fe-Mn systems [@schneider2021ab]. The input parameters for the Hamiltonian can be straightforwardly obtained using a workflow tool such as pyiron, or other calculation software packages such as TB2J [@he2021tb2j]. 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.
 
 # Acknowledgements