Framework for random structure search using polynomial machine learning potentials

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, seaborn
pymatgen

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
- 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 0.4.1

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 0.4.1
File	Size	Uploaded
rsspolymlp-0.4.1.tar.gz	87.8 kB	Oct 9, 2026	Details

Release files / rsspolymlp-0.4.1.tar.gz

Download URL	rsspolymlp-0.4.1.tar.gz
Size	87.8 kB
Tags	Source
SHA-256 checksum How to use checksums	`691bc5e2f41ecc3d97076b51120d806de6adb48317f211d780d4fa9d99e45bed`
BLAKE2b-256 checksum How to use checksums	`4d456d276417837f038d25cfba1cd9f5cf28cea8d49481933ce3ecdf2e307d6d`
Upload date	Oct 9, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
Uploaded via	`twine/7.0.0 CPython/3.13.14`