Supporting_Information.zip

Data set descriptionWater, 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
General folder structure for each compound:Compound Folders:Input file: Input_file.xyz (input coordinates of the structure in Cartesian coordinates)
Output Folder: SymetryOperationDeviations (folder with CSoM outputs for each point group)Output file: all_results.csv (summarized CSoM values for all structures provided as input files in the root folder evaluated with all point groups)Output sub-folder(s): compoundname (a folder for each analyzed structure provided as input file)•Output file: Details_pointgroup_pointgroupname_compoundname.csv (details of CSoM optimization parameters and principle axis for the specific point group)Output file: Pointgroup_pointgroupname_on_compoundname.csv (SoM values of all individual operations constituting the pointgroup which are used to calculated the final CSoM value.)
Output file: Results_compound_name.csv (summarized CSoM values for all point groups that the specific compound was evaluated with.)Output Folder: SymmetryOperatedStructures (folder with structures oriented with respect to each point group)Output sub-folders: pointgroup_pointgroupname_on_compoundname (folders of coordinates of each compound with all output structures that are oriented to each evaluated point group)•Output file: Compoundname_o.xyz (output coordinates in Cartesian coordinates of the original structure oriented to match the point group)Output file: Compoundname_SymOpi_symmetryoperationname.xyz (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: Compoundname_all.xyz (all output coordinates combined in a single file)List of compound folders suppliedWater_H2O
Optimized_H2O•MolecularDynamics•Ice_III•Ice_IVOrganic_molecules
Organic_molecules_optimized_Gaussian•Organic_molecules_in_crystals•10_CrystalStructures_of_BenzenesTransition_Metals
Contains 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_waterActinides
Individual folder for each actinide metal studied with coordinating donor atoms and molecular structure as input coordinates.