  In this study, a versatile methodology for initiating polymerization from
monomers in highly cross-linked materials is investigated. As polymerization
progresses, force-field parameters undergo continuous modification due to the
formation of new chemical bonds. This dynamic process not only impacts the
atoms directly involved in bonding, but also influences the neighboring atomic
environment. Monitoring these complex changes in highly cross-linked structures
poses a challenge. To address this issue, we introduce a graph-network-based
algorithm that offers both rapid and accurate predictions. The algorithm merges
polymer construction protocols with LAMMPS, a large-scale molecular dynamics
simulation software. The adaptability of this code has been demonstrated by its
successful application to various amorphous polymers, including porous polymer
networks (PPNs), and epoxy-resins, while the algorithm has been employed for
additional tasks, such as implementing pore-piercing deformations and
calculating material properties.
