Data underlying the publication: Graph theory-based exploration of structure and dynamics of surface organometallic catalysis.

The research aims to investigate the structural dynamics and configurational diversity of surface organometallic catalysts, focusing on how local strain in amorphous silica supports influences active-site stability and reactivity. It is a computational and methodological study that integrates ab initio molecular dynamics simulations with graph theory–based analysis to explore and characterize the ensemble of active-site configurations in catalytic systems. The data were collected through reactive molecular dynamics trajectories generated using the CP2K software and analyzed via the GaTewAY graph-theory framework to identify unique isomers and their interconversions. The resulting data are numerical and structural, comprising molecular trajectories, energy values, and graph representations of atomic connectivity, which collectively describe the dynamic behavior and transformation pathways of supported organometallic catalysts.