hydrogen-local-energetics

This lightweight Python package regenerates the manuscript figures from the publicly archived Hydrogen Local Energetics dataset. The DFT, MD and machine-learning-potential result data are preserved separately on Zenodo and are not bundled in the wheel.

Installation

python -m pip install hydrogen-local-energetics

Data

Download and extract the archived dataset from https://doi.org/10.5281/zenodo.22090127.

Reproduce the figures

hle-figures "C:\path\to\extracted_archive" --output-dir "C:\path\to\figures"

The command accepts either the extracted archive root or its data directory and writes editable SVG and high-resolution PNG files to the selected output directory.

Scope

The package reproduces figures from archived numerical results. It does not redistribute MACE-OMat-0 or CHGNet model weights and does not rerun DFT, NEB or molecular-dynamics calculations.

Citation

Please cite the associated article and the archived dataset: https://doi.org/10.5281/zenodo.22090127.