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Kelvin2025q/hugoniot

Hydrogen Hugoniot Dataset Dataset of hydrogen Hugoniot for Variational free energy method View source code on GitHub Features Trained models and parameters for warm dense hydrogen or deuterium n_* directories are trained PBC models twist_n_* directories are trained TBC models '_gl_0.2' means HF grid_length=0.2 Bohr, otherwise is 0.5 Bohr eos csv files are inferenced equation of state data '_t' means TBC data, otherwise is PBC '_fsec' means… See the full description on the dataset page: https://huggingface.co/datasets/Kelvin2025q/hugoniot.

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Dataset Card

Hydrogen Hugoniot Dataset

<div align="center"> <img src="logo.png" alt="logo" width="360"></img> </div> <div align="center"> </a> <a href="https://arxiv.org/abs/2507.18540"> <img src="https://img.shields.io/badge/arXiv-2507.18540-b31b1b.svg" alt="arXiv:2507.18540"> </a> <a href="https://link.aps.org/doi/10.1103/8zn5-6dnt"> <img src="https://img.shields.io/badge/Phys.Rev.Lett.-10.1103/8zn5--6dnt-blue" alt="Physical Review Letters"> </a> <a href="https://github.com/fermiflow/Hugoniot"> <img src="https://img.shields.io/badge/GitHub-Repository-blue?logo=github" alt="GitHub"> </a> <a href="https://github.com/jax-ml/jax"> <img src="https://img.shields.io/badge/JAX-0.4+-orange" alt="JAX"> </a> <a href="./LICENSE"> <img src="https://img.shields.io/badge/License-MIT-yellow.svg?color=green" alt="License"> </a> </div> Dataset of hydrogen Hugoniot for Variational free energy method

View source code on GitHub

Features

—Trained models and parameters for warm dense hydrogen or deuterium
—n_* directories are trained PBC models
—twistn* directories are trained TBC models
—'gl0.2' means HF grid_length=0.2 Bohr, otherwise is 0.5 Bohr
—eos csv files are inferenced equation of state data
—'_t' means TBC data, otherwise is PBC
—'_fsec' means finite size effect correction

Citation

If you use this code in your research, please cite our article:

@article{8zn5-6dnt,
  title = {Deep variational free energy calculation of hydrogen Hugoniot},
  author = {Li, Zihang, Xie, Hao, Dong, Xinyang, and Wang, Lei},
  journal = {Phys. Rev. Lett.},
  pages = {--},
  year = {2026},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/8zn5-6dnt},
  url = {https://link.aps.org/doi/10.1103/8zn5-6dnt}
}

License

This project is licensed under the MIT License. See the LICENSE file for details.