Data and analysis codes for coarse-grained simulations of metal-organic cages

The dataset relates to the study <i>“The role of shape and interaction directionality in the crystalline phase behaviour of octahedral metal–organic cages,” w</i>hich<i> </i>introduces a computational framework that combines semi-empirical dimer calculations with coarse-grained modelling to predict how octahedral metal-organic cages crystallise. The dataset contains structural data from the coarse-grained Monte Carlo simulations together with the Python analysis scripts used in the study. Structural data are stored as GSD files, which can be opened in OVITO. All data were generated using open-source software (HOOMD-blue, python) with full details described in the associated manuscript.<br>

本数据集配套于论文《八面体金属有机笼晶相行为中的形状与相互作用方向性作用》，该论文提出了一种结合半经验二聚体计算与粗粒度建模（coarse-grained modelling）的计算框架，用以预测八面体金属有机笼的结晶行为。本数据集包含来自粗粒度蒙特卡洛（Monte Carlo）模拟的结构数据，以及本研究中使用的Python分析脚本。结构数据以GSD文件格式存储，可通过OVITO软件打开。所有数据均通过开源软件（HOOMD-blue、Python）生成，完整细节已在相关论文中详述。