I am glad to annonce that our new article on the Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS is now published in Computational Materials Science.

 [Guénolé et al., Comput. Mater. Sci. 175 (2020) 109584]

It is a long lasting collaborative work initiatied at the FAU Erlangen-Nürnberg, continued at the RWTH Aachen and concluded at the LEM3 in Metz. It focuses on the improvment of the structural optimisation algorithm FIRE implemented in LAMMPS, and its assessment with various materials science problems.