A framework for random structure search (RSS) using polynomial MLPs

Citation of rsspolymlp

If you use rsspolymlp in your study, please cite the following articles.

“Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials”, Phys. Rev. Materials 10, 093801 (2026)

@article{Phys.Rev.Mater.10.093801,
  title = {Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials},
  author = {Wakai, Hayato and Ishiwata, Shintaro and Seko, Atsuto},
  journal = {Phys. Rev. Mater.},
  volume = {10},
  issue = {9},
  pages = {093801},
  numpages = {28},
  year = {2026},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/k9sg-v7hl},
  url = {https://link.aps.org/doi/10.1103/k9sg-v7hl}
}

Installation

Required libraries and python modules

python >= 3.10
scikit-learn
joblib
pypolymlp
spglib
symfc

[Optional]

matplotlib (if plotting RSS results)
seaborn (if plotting RSS results)

How to install

Install from conda-forge

Name	Downloads	Version	Platforms

conda create -n rsspolymlp
conda activate rsspolymlp
conda install -c conda-forge rsspolymlp

Install from PyPI

conda create -n rsspolymlp
conda activate rsspolymlp
conda install -c conda-forge scikit-learn joblib pypolymlp spglib symfc
pip install rsspolymlp

How to use rsspolymlp

Workflow of RSS with polynomial MLPs
- Initial structure generation
- Global RSS with polynomial MLPs
- Unique structure identification and RSS result summarization
- Ghost minimum structure elimination
- Phase stability analysis
Development kit for polynomial MLPs
- MLP dataset generation
- DFT dataset division
- Polynomial MLP development
- Pareto-optimal MLP selection
Python API
- RSS workflow
- VASP calculation utilities
  - Single-point calculation
  - Local geometry optimization
- Matplotlib utilities

Metadata

Release files for rsspolymlp 0.4.0

For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.

Source distribution (sdist)

Source distribution for rsspolymlp 0.4.0
File	Size	Uploaded
rsspolymlp-0.4.0.tar.gz	88.0 kB	Oct 6, 2026	Details

Release files / rsspolymlp-0.4.0.tar.gz

Download URL	rsspolymlp-0.4.0.tar.gz
Size	88.0 kB
Tags	Source
SHA-256 checksum How to use checksums	`d5f6d685360af6a6ea0a48976283a5ead2e240f62689f1ee38b4093706a8a269`
BLAKE2b-256 checksum How to use checksums	`27e74b092c8f7265da731f271bddc77e3f31b1ddfd8d8ff6547fba70fa53c013`
Upload date	Oct 6, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
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