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 <strong>computational and methodological study</strong> that integrates <strong>ab initio molecular dynamics </strong>simulations with <strong>graph theory–based analysis</strong> to explore and characterize the ensemble of active-site configurations in catalytic systems. The <strong>data were collected through r</strong>eactive 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 <strong>data are numerical and structural</strong>, comprising molecular trajectories, energy values, and graph representations of atomic connectivity, which collectively describe the dynamic behavior and transformation pathways of supported organometallic catalysts.

本研究旨在探究表面有机金属催化剂的结构动力学与构型多样性，重点关注无定形二氧化硅载体的局部应变如何影响活性位点的稳定性与反应活性。本研究属于**计算与方法学研究**，整合了**从头算分子动力学（ab initio molecular dynamics）**模拟与**基于图论的分析**方法，用以探究并表征催化体系中活性位点构型的集合。**数据通过CP2K软件生成的反应分子动力学轨迹收集得到**，并借助GaTewAY图论框架开展分析，以识别独特的异构体及其相互转化过程。最终得到的**数值与结构型数据**包含分子轨迹、能量值以及原子连接性的图表示，这些数据共同描述了负载型有机金属催化剂的动态行为与转化路径。