rsspolymlp 0.0.2

A framework for random structure search using polynomial MLPs

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.

“Efficient global crystal structure prediction using polynomial machine learning potential in the binary Al–Cu alloy system”, J. Ceram. Soc. Jpn. 131, 762 (2023)

@article{HayatoWakai202323053,
  title="{Efficient global crystal structure prediction using polynomial machine learning potential in the binary Al–Cu alloy system}",
  author={Hayato Wakai and Atsuto Seko and Isao Tanaka},
  journal={J. Ceram. Soc. Jpn.},
  volume={131},
  number={10},
  pages={762-766},
  year={2023},
  doi={10.2109/jcersj2.23053}
}

Installation

Required libraries and python modules

• python >= 3.9
• pypolymlp
• symfc
• spglib
• joblib

[Optional]

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

How to install

git clone https://github.com/hytwakai/rsspolymlp.git
cd rsspolymlp
conda create -n rsspolymlp
conda activate rsspolymlp
conda install -c conda-forge pypolymlp symfc spglib joblib
pip install .

Usage

The command-line interface of rsspolylmp is organized into three sections, each corresponding to a different phase of the workflow:

1. Generating initial structures (rss-init-struct)
2. Performing parallel geometry optimization (rss-parallel)
3. Analyzing RSS results (rss-analysis)

Example Commands

rss-init-struct --elements Al Cu --atom_counts 4 4 --num_init_str 2000
rss-parallel --pot polymlp.yaml --num_opt_str 1000
rss-analysis

Arguments

• --elements: List of element symbols (e.g., Al Cu).
• --atom_counts: Number of atoms for each element (must match the order of --elements).
• --num_init_str: Number of random initial structures to generate. (default: 5000)
• --pot: Path to the polynomial MLP potential file. (default: polymlp.yaml)
• --num_opt_str: Maximum number of optimized structures to obtain from RSS. (default: 1000)
• Additional information is here