Data for the study: "Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional"

This set of files contains the raw data generated by the study titled:

"Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional"

Contains:

- A set of Jupyter Notebooks to analyzed the data and produce the figures presented in the paper.

- runs: Contains the training and validation scripts for each of the systems studied in this work. Also holds the model weights and validation data.

Three folders are found: Hchain, noninteracting and Atoms.

- datasets: Holds all the datasets generated and employed in this work.