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Current Page: Home   >  News   >  2025.5.1 The paper “Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling” published on JCTC.
2025.5.1 The paper “Boosting ReaxFF Reactive Force Field Optimization with Adaptive Sampling” published on JCTC.
Published On:2025-05-01

    In ReaxFF reactive force field conventional optimizations, the quality of the initial guesses plays a crucial role in determining the accuracy of the parametrization, particularly in high-dimensional spaces. To address this, we propose an adaptive sampling method that efficiently identifies high-quality initial guesses through uniform sampling followed by iterative refinement. Using this framework, we applied three optimization approaches to parametrize the Cu/H/O ReaxFF force field. The developed force field was used to study copper surface reconstruction with water molecules, revealing a stable bilayer structure driven by OH intrusion, which aligns closely with experimental observations. This adaptive sampling approach serves as a powerful tool for efficiently developing reliable ReaxFF reactive force field, enabling high-precision modeling of chemical reactions at the nanoscale.