Framework for random structure search using polynomial machine learning potentials

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

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

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}
}

Metadata

Release files for rsspolymlp 0.4.2

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 0.4.2
File	Size	Uploaded
rsspolymlp-0.4.2.tar.gz	90.3 kB	Oct 15, 2026	Details

Release files / rsspolymlp-0.4.2.tar.gz

Download URL	rsspolymlp-0.4.2.tar.gz
Size	90.3 kB
Tags	Source
SHA-256 checksum How to use checksums	`fd9e172937130c5e6fa0ba91de47888695a442def38cc7d2e620763dc062e3a5`
BLAKE2b-256 checksum How to use checksums	`8aadab7c1f1ace6f56db6d8218ab0696ea32b89264d70cdc72cb046ed4f9c4de`
Upload date	Oct 15, 2026
Uploaded using Trusted Publishing? What is trusted publishing?	No
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