Dx5 dataset

Benchmark dataset and code associated with the article<br><br><i>A Dataset for Benchmarking Electron Density Representations and Data-Driven Density Functional Theory</i><br>The dataset contains molecular configurations of <b>Water</b>, <b>Water tetramer</b>, <b>ethane</b>, <b>butane</b>, <b>ethanol </b>taken from MD trajectories.<br><br>High-quality electronic structure data is provided in the form of <b>spin density matrices</b> (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. <br><br>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.<br>