Dataset for 'Benchmarking machine-learning exchange-correlation functionals in density functional theory'

Data from DFT calculations during the thesis work.

NIAID Data Ecosystem00

Dataset for 'Benchmarking machine-learning exchange-correlation functionals in density functional theory'

Data from DFT calculations during the thesis work.

Zenodo2024-12-11 更新00

Exact exchange-correlation potentials and energies for learning density functionals

This directory contains the training data used to develop machine-learning based exchange-correlation (XC) functionals in density functional theory (DFT) (https://doi.org/10.48550/arXiv.2409.06498). I

Zenodo2025-07-12 更新00