ABC-FIRE: Accelerated Bias-Corrected Fast Inertial Relaxation Engine

The Fast Inertial Relaxation Engine (FIRE) is a pseudo-dynamical minimisation algorithm commonly used for the structural relaxation of atomistic systems. We introduce an additional factor to FIRE that modifies the bias and the scaling of the velocities of the atoms during the “mixing” step. The robustness of the modified algorithm has been tested in a number of representative configurations having different levels of complexity. Reductions of 9% (Σ5(310) grain boundary in aluminium with 3184 atoms) to 65% (fracture simulation in Fe25Ni25Cr50 with ∼1.6 million atoms) were obtained in the number of iterations needed to reach convergence. We dub this variation of the original algorithm ABC-FIRE, where ABC stands for Accelerated Bias-Corrected.