Curated Experimental MOF Structures with Assigned Charges for Simulation

This dataset contains curated experimental metal–organic framework (MOF) structures with assigned atomic charges, prepared for adsorption and binding-site simulations. It was used in the study “How well do conventional atomistic simulations predict adsorption binding sites in MOFs compared to experiment?” The dataset enables direct benchmarking of common force fields and charge-assignment schemes. Directory Naming Convention Each directory label encodes the key details of the corresponding simulation. The label is composed of sections separated by a double underscore (__). The directory labels closely match the MOF names reported in Table 1, using filesystem-compatible formatting, following the convention: <Structure_Name>__<Guest_Molecule>__<Temperature>__<Pressure> Structure Preprocessing All structures were obtained from experimental crystallographic data, either from the Cambridge Structural Database (CSD) or from the supplementary information of the original publications. Each structure was carefully corrected to remove artifacts such as missing ligands, disordered fragments, and missing protons. The corrected structures were converted to P1 symmetry and their protons were geometry-optimized using DFT, as detailed in the Methods section of the paper. Atomic charges were then assigned using several commonly employed charge-assignment methods in adsorption simulations. Each folder contains the following charge-assigned cif files: Optimized structure: *_opt.cifDDEC6 charges (DFT-fitted via Chargemol): *_opt_ddec6.cifREPEAT charges (DFT-fitted): *_opt_repeat.cifMEPO-QEQ empirical charges: *_opt_mepoqeq.cifMEPO-ML machine-learned charges (trained on REPEAT): *_opt_mepoml.cif Reference CSV File These charge-assigned experimental structures are ready for GCMC, isotherm prediction, or binding-site localization studies. The dataset also includes a reference index file named Experimental_MOF_Dataset.csv. This CSV file provides a readable mapping between each directory and its reference DOI. In addition, the columns below were added as well: In_Table1_Set: Identifies the MOFs included in Table 1 of the main text, where the core binding-site analyses were conducted using UFF and REPEAT. In_RMSE_RMSD_Set: Marks the MOFs used to calculate RMSE and RMSD differences across all force-field and charge-method combinations. Has_Isotherms: Indicates the structures for which adsorption isotherms were computed and included in the study.