tRP

tRP (Ruddlesden-Popper Tolerance Factor) is a descriptor designed to predict stable RP phases.

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Installation and Requirements

Install from PyPI

This is the recommended method for installing tRP:

git clone https://github.com/CNMD-POSTECH/tRP
cd tRP

conda env create -f setup.yaml
conda activate tRP_env
pip install --upgrade pip
pip install -e .

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Usage

Before running the commands, make sure to set the PYTHONPATH environment variable:

export PYTHONPATH=$(pwd)

Predicton RP Phase

To predict stable RP phase, use the following command:

rp-prediction
    --config=./SISSO/src/config_prediction.yaml

Feature Extraction

To extract important features, use the following command:

extract-feature 
    --config=./SHAP/src/config_shap.yaml

Descriptor Extraction

To extract descriptors, use the following command:

extract-descriptor 
    --config=./SISSO/src/config_extraction.yaml

Criterion Extraction

To extract criteria, use the following command:

extract-descriptor
    --config=./SISSO/src/config_criterion.yaml

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References

If you use tRP in your research, please consider citing the following work:

• Hyo Gyeong Shin, Eun Ho Kim, Jaeseon Kim, Hyo Kim, Donghwa Lee.
  Ruddlesden-Popper Tolerance Factor: An Indicator Predicting Stability of 2D Ruddlesden-Popper Phases.

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Contact

For inquiries, feel free to reach out to:

• Hyo Gyeong Shin (hyogyeong@postech.ac.kr)

For bug reports or feature requests, please open an issue on GitHub Issues.

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License

tRP is distributed under the MIT License.

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Contributors

This repository includes contributions from Hyo Gyeong Shin, Donghwa Lee, and other collaborators.