Dx5 dataset

Benchmark dataset and code associated with the articleA Dataset for Benchmarking Electron Density Representations and Data-Driven Density Functional TheoryThe dataset contains molecular configurations of Water, Water tetramer, ethane, butane, ethanol taken from MD trajectories.High-quality electronic structure data is provided in the form of spin density matrices (obtained from Hartree-Fock, LDA, PBE, PBE0 and PBE50 using the Psi4 code). Exact exchange energies for the total molecular densities are contained and provide the target for machine learning models. For baseline machine learning models and density representations, the predictive accuracy is provided in the article. The dataset is suited to further improve machine-learned, non-local DFT approximations of exchange energy functionals.