mag-ace

May 8, 2025 ยท View on GitHub

mag-ace is the fortran implementation of magnetic atomic cluster expansion. It provides the basis functionality for running a magnetic ACE potential .

If you are using this code, please cite:

M. Rinaldi, M. Mrovec, A. Bochkarev, Y. Lysogorskiy and R. Drautz, Non-collinear Magnetic Atomic Cluster Expansion for Iron, arXiv preprint arXiv:2305.15137

R. Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer, Physical Review B 102 (2), 024104 (2020)

Training dataset available at: https://zenodo.org/records/15363836

Installation

  1. cp pair_ace.cpp and pair_ace.h in your LAMMPS/src/SPIN directory
  2. in your ACE directory do make libace to generate libace.a
  3. in LAMMPS/src/Makefile add PathToLibace/libace.a after OBJ = ...
  4. in LAMMPS/src/MAKE edit Makefile.serial or Makefile.mpi. After LINKFLAGS = ... add -lstdc++ -lgfortran, possibly drop -cxxlib
  5. compile LAMMPS with the SPIN package