CEMP Research Databases for Clean Energy Materials

This dataset is a dated research snapshot accompanying the manuscript CEMP: An Online Cheminformatics Platform for Clean Energy Materials. It preserves the research-facing databases used by the CEMP platform for small molecules, ionic liquids, polymers, crystalline materials, and battery electrochemical experiments. The deposited archive, CEMP_research_databases_2026-08-12.zip, keeps experimental observations, quantum-chemical results, machine-learning predictions, and source-derived crystal records separate so that their evidence modalities remain explicit. Archive contents and database-to-table correspondence The tables below map each scientific database to its corresponding file in the ZIP archive. Directory names are shown above each table to keep the file column compact and readable. Small-molecule databases data/small_molecule/ Database Table in the ZIP archive Scientific scope Metal–salt binding small_molecule_metal_salt_binding_qc.csv Structures and quantum-chemical electronic, thermochemical, frontier-orbital, dipole, and binding-energy descriptors for modeled dimers and their isolated components. Electrolyte binding small_molecule_electrolyte_binding_qc.csv Quantum-chemical descriptors for electrolyte-associated dimers and their components, intended for analysis of molecular interaction strength in electrolyte formulations. Electrolyte redox properties small_molecule_electrolyte_redox_qc.csv Electronic, thermochemical, dipole, frontier-orbital, and computed electrochemical-window descriptors for isolated electrolyte components. Polymer-forming monomers small_molecule_monomer_qc.csv Neutral and charged-state energies, redox quantities, conceptual-DFT descriptors, and solvent-specific solvation free energies for polymer-forming monomers. Ionic-liquid databases data/ionic_liquid/ Database Table in the ZIP archive Scientific scope Complete ion pairs ionic_liquid_qc.csv Structures and quantum-chemical electronic, thermochemical, dipole, frontier-orbital, and electrochemical-window descriptors for complete ionic-liquid ion pairs. Isolated cations ionic_liquid_cation_qc.csv Isolated ionic-liquid cations with family labels and quantum-chemical electronic and thermochemical descriptors. Isolated anions ionic_liquid_anion_qc.csv Isolated ionic-liquid anions with family labels and quantum-chemical electronic and thermochemical descriptors. Experimental and quantum-chemical properties ionic_liquid_experimental_and_qc_properties.csv Ionic-liquid and component structures associated with conductivity, melting temperature, and electrochemical-window properties. The Type and Source fields retain evidence modality and provenance. Machine-learning predictions ionic_liquid_ml_predictions.csv Model-generated estimates of conductivity, melting temperature, and electrochemical window for candidate screening and subsequent validation. Polymer databases data/polymer/ Database Table in the ZIP archive Scientific scope Experimental properties polymer_experimental_properties.csv Structure-centered thermal, mechanical, gas-transport, dielectric, optical, electronic, density, water-interaction, and ion-exchange properties. Quantum-chemical properties polymer_calculated_properties.csv Polymer structures, reactants, reaction classes, electronic and thermochemical descriptors, polarizability, frontier-orbital energies, and calculation provenance. Machine-learning predictions polymer_ml_predictions.csv Model-generated estimates of glass-transition temperature, melting temperature, tensile strength, Young’s modulus, and total dielectric constant for generated polymer candidates. Crystal database data/crystal/ Database Table in the ZIP archive Scientific scope Crystal properties crystal_properties.csv Materials Project–derived composition, structure, density, electronic, thermodynamic-stability, magnetic, and unit-cell descriptors for crystalline materials. Battery experimental database data/bms/ Database Table or directory in the ZIP archive Scientific scope Experimental metadata bms_experiment_metadata.csv Electrode identities, electrolyte formulation, lithium concentration, test conditions, sample descriptors, remarks, and the stable curve_file link to the corresponding instrument export. Cycling and electrochemical-performance curves raw_curves/ Raw instrument exports containing measurements such as capacity, specific capacity, coulombic efficiency, energy, voltage, time, resistance, and temperature. Some files retain multiple instrument-export sections and repeated headers.