NEST-publication-data

This repository contains the reproducibility data for publications based on the NEST electronic structure package.

Each publication is organized in a separate directory and includes the input files, molecular geometries, reference outputs, and supporting scripts required to reproduce the published results.

Repository Structure

NEST-publication-data/

├── Paper1
├── Paper2
└── ...

Each publication directory should contain:

• README.md — description of the dataset
• input/ — input files
• geometry/ — molecular structures
• output/ — reference outputs
• scripts/ — auxiliary scripts (if needed)

License

Please refer to the corresponding publication when using these data.