DFT Solvation Energy Dataset

DFT Solvation Energy Dataset is a research-grade molecular property dataset focused on DFT-computed solvation energies for solvents and solutes, useful for electrolyte design, chemistry ML, and molecular property prediction. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: DFT Solvation Energy Dataset. Materials dataset resource. https://doi.org/10.1038/s41597-023-01969-x

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.