RapidMetalFF-ai

RapidMetalFF-AI is a freely accessible, AI-assisted web server for automated bonded force-field parameterization and structural validation of metal-containing molecular systems. It integrates machine-learning-based geometry optimization, Hessian-based parameter generation, charge assignment, force-field assembly, and structural validation. The server generates AMBER topology and coordinate files, ParmEd-converted GROMACS/CHARMM representations, optimized structures, and validation metrics. In a benchmark of 90 heterogeneous CSD-derived structures, 82 completed the workflow, with a median processing time of 48.9 seconds per molecule. The tool is intended for finite metal-containing molecular systems and requires application-specific validation before production simulations.