Supporting Code for “Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model”

Graphical Abstract

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📄 Author: Ouail Zakary

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👤 Corresponding Authors: Ouail Zakary and Niraj Aryal

• 📧 Email: Ouail.Zakary@oulu.fi
• 🔗 ORCID: 0000-0002-7793-3306
• 🌐 Website: Personal Webpage
• 📁 Portfolio: Academic Portfolio

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This is the supporting code for the manuscript “Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model”.

The repository comprises the following sections:

1. VASP input files for AIMD simulations. (directory)
2. Dataset preparation procedure and .config file for fine-tuning MACE-MP-0b3 foundation model. (directory)
3. LAMMPS input files for machine learning MD simulations. (directory)
4. Python script for processing the output MLMD trajectories and creating the average structures. (directory)
5. Python scripts used to compute RDFs and structure factors. (directory)
6. Python scripts used to compute local-order metrics. (directory)
7. Python scripts used for the machine learning-accelerated phonon dispersion analysis. (directory)
8. Python scripts and raw numerical data for all figures used in the main manuscript and the Supporting Information. (directory)

Citations

If you use this data, please cite the following:

Preprint

@article{zakary_2025_rup_ml,
  title={Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model},
  author = {Zakary, Ouail, and Yin, Weiguo and Aryal, Niraj},
  journal={ChemRxiv},
  year={2026},
  doi={10.26434/chemrxiv.15001387/v1},
  url={https://doi.org/10.26434/chemrxiv.15001387/v1},
  note={Preprint}
}

Dataset

@dataset{zakary_2025_data_rup_ml,
  author = {Zakary, Ouail, and Yin, Weiguo and Aryal, Niraj},
  title = {Supporting Data for "Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model"},
  year = {2026},
  publisher = {Zenodo},
  doi = {10.5281/zenodo.18709769},
  url = {https://doi.org/10.5281/zenodo.18709769}
}

Code

@misc{zakary_2025_github_rup_ml,
  author = {Zakary, Ouail, and Yin, Weiguo and Aryal, Niraj},
  title = {Supporting Code for "Local Symmetry Breaking and Two-Stage Phase Transitions in RuP Uncovered by a Fine-Tuned Atomistic Foundation Model"},
  year = {2026},
  publisher = {GitHub},
  journal = {GitHub repository},
  howpublished = {\url{https://github.com/ozakary/data-RuP}},
  url = {https://github.com/ozakary/data-RuP}
}

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For further details, please refer to the respective folders or contact the author via the provided email.