Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach

Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the k ‐nearest neighbor and random forest regressor algorithm to efficiently locate several possible ReaxFF parameter sets. As a pilot test of the developed approach, the optimized ReaxFF parameter set was applied to perform chemical vapor deposition (CVD) of an α ‐Al 2 O 3 crystal. The crystal structure of α ‐Al 2 O 3 was reasonably reproduced even at a relatively high temperature (2000 K). The reactive MD simulation suggests that the (11 2 ¯ 0) surface grows faster than the (0001) surface, indicating that the developed parameter optimization technique could be used for understanding the chemical reaction in the CVD process. © 2019 Wiley Periodicals, Inc.