Supporting_Information.zip

<b>Data set description</b>Water, organic molecules, transition metal complexes and MOFs, lanthanide complexes and actinide complexes analysed with the CSoM method and SHAPE.CSoM method described here https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c00801 <b>General folder structure for each compound:</b><b>Compound Folders:</b>Input file: <i>Input_file.xyz</i> (input coordinates of the structure in Cartesian coordinates)Output Folder: <i>SymetryOperationDeviations</i> (folder with CSoM outputs for each point group)Output file: <i>all_results.csv</i> (summarized CSoM values for all structures provided as input files in the root folder evaluated with all point groups)Output sub-folder(s): <i>compoundname</i> (a folder for each analyzed structure provided as input file)•Output file: <i>Details_pointgroup_pointgroupname_compoundname.csv</i> (details of CSoM optimization parameters and principle axis for the specific point group)Output file: <i>Pointgroup_pointgroupname_on_compoundname.csv</i> (SoM values of all individual operations constituting the pointgroup which are used to calculated the final CSoM value.)Output file: <i>Results_compound_name.csv</i> (summarized CSoM values for all point groups that the specific compound was evaluated with.)Output Folder: <i>SymmetryOperatedStructures</i> (folder with structures oriented with respect to each point group)Output sub-folders: <i>pointgroup_pointgroupname_on_compoundname</i> (folders of coordinates of each compound with all output structures that are oriented to each evaluated point group)•Output file: <i>Compoundname_o.xyz</i> (output coordinates in Cartesian coordinates of the original structure oriented to match the point group)Output file: <i>Compoundname_SymOpi_symmetryoperationname.xyz</i> (output coordinates in Cartesian coordinates of the original structure oriented to match the point group after it has been operated with a specific symmetry operation within the point group)•Output file: <i>Compoundname_all.xyz</i> (all output coordinates combined in a single file)<b>List of compound folders supplied</b>Water_H2OOptimized_H2O•MolecularDynamics•Ice_III•Ice_IVOrganic_moleculesOrganic_molecules_optimized_Gaussian•Organic_molecules_in_crystals•10_CrystalStructures_of_BenzenesTransition_MetalsContains all transition metals studied with coordinating donor atoms and molecular structure as input coordinates.Lanthanides.Individual folder for each lanthanide metal studied with coordinating donor atoms and molecular structure as input coordinates.DOTA_Rotation_of_waterActinidesIndividual folder for each actinide metal studied with coordinating donor atoms and molecular structure as input coordinates.

<b>数据集说明</b>本数据集包含采用CSoM方法与SHAPE软件分析的水、有机分子、过渡金属配合物、金属有机框架（Metal-Organic Frameworks, MOFs）、镧系配合物及锕系配合物。CSoM方法的详细说明参见https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c00801。
<b>单化合物通用文件夹结构</b>
<b>化合物文件夹</b>
输入文件：<i>Input_file.xyz</i>（存储结构笛卡尔坐标系下的输入坐标）
输出文件夹：<i>SymmetryOperationDeviations</i>（存储各点群对应的CSoM方法输出结果）
输出文件：<i>all_results.csv</i>（汇总根目录下所有输入结构经全部点群分析后得到的CSoM数值）
输出子文件夹：<i>compoundname</i>（对应每个输入的待分析结构的专属文件夹）
•输出文件：<i>Details_pointgroup_pointgroupname_compoundname.csv</i>（记录特定点群的CSoM优化参数与主轴信息）
•输出文件：<i>Pointgroup_pointgroupname_on_compoundname.csv</i>（存储构成该点群的所有独立对称操作的对称操作矩（Symmetry Operation Moments, SoM）数值，用于最终CSoM值的计算）
•输出文件：<i>Results_compound_name.csv</i>（汇总该化合物经所有待评估点群分析后得到的CSoM数值）
输出文件夹：<i>SymmetryOperatedStructures</i>（存储各点群对齐后的结构文件）
输出子文件夹：<i>pointgroup_pointgroupname_on_compoundname</i>（存储该化合物经各待评估点群对齐后的所有结构坐标文件）
•输出文件：<i>Compoundname_o.xyz</i>（该原始结构经点群对齐后的笛卡尔坐标系输出坐标）
•输出文件：<i>Compoundname_SymOpi_symmetryoperationname.xyz</i>（原始结构经点群内特定对称操作处理后，再对齐至该点群的笛卡尔坐标系输出坐标）
•输出文件：<i>Compoundname_all.xyz</i>（将所有输出坐标整合为单个文件的坐标合集）
<b>已提供的化合物文件夹列表</b>
Water_H2O
Optimized_H2O
•MolecularDynamics
•Ice_III
•Ice_IV
Organic_molecules
Organic_molecules_optimized_Gaussian
•Organic_molecules_in_crystals
•10_CrystalStructures_of_Benzenes
Transition_Metals：涵盖所有以配位给体原子与分子结构作为输入坐标的过渡金属研究体系
Lanthanides：为每个研究的镧系金属设置专属文件夹，采用配位给体原子与分子结构作为输入坐标；包含样本DOTA_Rotation_of_water
Actinides：为每个研究的锕系金属设置专属文件夹，采用配位给体原子与分子结构作为输入坐标