Supporting dataset for "Understanding the entanglement between diffusion and reaction by probing the mobility of ketene in chabazites"

Dataset Description: Ketene Diffusion in Chabazite Materials (CP2K + PLUMED Umbrella Sampling) This dataset includes all input files and analysis scripts used for umbrella sampling simulations of ketene diffusion in chabazite materials, conducted using CP2K and PLUMED. It is organized as follows: 1. CP2K Input Files Format: .inp Naming Convention:SSZ-13-0BAS-Ketene_<coord>.inpExample: SSZ-13-0BAS-Ketene_0.0.inp Description:Each file corresponds to a specific umbrella sampling window at a given diffusion coordinate (in Å). 0BAS indicates the absence of Brønsted acid sites. 2. PLUMED Input Files Located in the same folder as the corresponding CP2K .inp file. Default File Name: PLUMED.inp Special Cases (e.g., in cases 4-9):Additional PLUMED input files apply specific constraints to control the chemical state of ketene and its derivatives: PLUMED_KT.inp: Ketene (KT) PLUMED_AY.inp: Acylium ion (AY) PLUMED_SA.inp: Surface acetate (SA) PLUMED_AcOH.inp: Acetic acid (AcOH) PLUMED_MA.inp: Methyl acetate (MA) 3. Free Energy Surface Analysis Python Scripts (.py): Located in the root directory Used to generate 1D and 2D free energy surfaces from the simulation data by Thermolib code. 4. Thermolib Input File: wham_input.txt Used for WHAM (Weighted Histogram Analysis Method) post-processing. Present in each case-specific folder. 5. Collective Variable (Colvar) Files Naming Convention: colvar_xx_xx.dat Contain the collective variable data from PLUMED simulations. Located in the corresponding simulation folders.数据集描述：菱沸石(Chabazite)材料中烯酮(Ketene)的扩散（CP2K + PLUMED伞形采样） 本数据集涵盖了使用CP2K与PLUMED开展的菱沸石材料中烯酮扩散伞形采样模拟所需的全部输入文件与分析脚本，其组织架构如下： 1. CP2K输入文件 格式：.inp 命名规则：SSZ-13-0BAS-Ketene_<坐标值>.inp 示例：SSZ-13-0BAS-Ketene_0.0.inp 说明：每个文件对应一个特定的伞形采样窗口，对应给定的扩散坐标（单位：埃）。其中0BAS代表无布朗斯特酸性位点(Brønsted acid sites)。 2. PLUMED输入文件 与对应的CP2K .inp文件位于同一文件夹下。 默认文件名：PLUMED.inp 特殊情况（如第4至9组）：额外的PLUMED输入文件用于施加特定约束，以调控烯酮及其衍生物的化学状态： PLUMED_KT.inp：烯酮(Ketene, KT) PLUMED_AY.inp：酰鎓离子(Acylium ion, AY) PLUMED_SA.inp：表面乙酸根(Surface acetate, SA) PLUMED_AcOH.inp：乙酸(Acetic acid, AcOH) PLUMED_MA.inp：乙酸甲酯(Methyl acetate, MA) 3. 自由能面分析 Python脚本（.py）： 位于根目录下，用于通过Thermolib代码从模拟数据中生成一维与二维自由能面。 4. Thermolib输入文件 文件：wham_input.txt 用于加权直方图分析方法(Weighted Histogram Analysis Method, WHAM)后处理，存放在每个专属组的文件夹中。 5. 集体变量(Collective Variable, Colvar)文件 命名规则：colvar_xx_xx.dat 包含PLUMED模拟产生的集体变量数据，存放在对应的模拟文件夹中。