ReacNetGenerator — анализ химических реакций из MD-траекторий

★ 7.5 · general

reacnetgen is a Claude Code skill that extracts and visualizes reaction networks from reactive MD trajectories using ReacNetGenerator. It accepts LAMMPS dump files paired with a ReaxFF bond order file (`bonds.reax`) or plain XYZ trajectories, and produces an SVG/HTML reaction network graph, a species list with SMILES and counts, a reaction frequency matrix, and PNG concentration-over-time plots. Analysis runs via CLI or Python API, with tunable parameters for frame sampling (`--stepinterval`), trajectory splitting (`--split`), bond order cutoff (`--cutoff`), and parallel workers (`--nproc`). The skill fits into a post-simulation pipeline after ReaxFF or AIMD runs and is aimed at researchers studying combustion, pyrolysis, or any reactive process where automatic identification of intermediates and reaction pathways is needed.