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Lattice Thermal Conductivity Calculator

This application provides comprehensive tools for calculating and predicting lattice thermal conductivity using both traditional physical models and a new interpretable formula.

The application can calculate the lattice thermal conductivity ($\kappa_L$) of materials through uploading CIF files, offering multiple calculation methods:

  • KappaP: Based on the Slack model
  • PINK (Physics Informed Kappa): An interpretable formula published in Materials Today Physics
  • Custom Calculator: Combine both methods with user-defined parameters
  • The APP has been deployed in Streamlit platform by our team. If you want use this APP, you can access to https://kappap-ai.streamlit.app/.
  • You can also deploy the APP on your own computer and server under the guidance of Installation.

The following paper describes the details of the APP.

Table of Contents

Features

  • Multiple calculation methods:
    • KappaP: Traditional Slack model approach
    • PINK : An physics-informed interpretable formula published in Materials Today Physics
    • Custom Calculator: User-defined parameters (up to 5 files)
  • Comprehensive output including:
    • Lattice thermal conductivity
    • Intermediate parameters
    • Crystal structure details
  • User-friendly interface
  • Batch processing capability
  • Detailed parameter analysis

Installation

  1. Download project
  git clone --depth=1 https://github.com/Jack-Liu0227/AI4Kappa.git
  cd KappaP
  1. Install prerequisites

Option I: If you are familiar with python Use the official pip source or Ali pip source

  python -m pip install -r requirements.txt 

Temporarily change the source method:

  python -m pip install -r requirements.txt -i https://mirrors.aliyun.com/pypi/simple/

Option II: Use of Anaconda) If you are new to Python The easiest way of installing the prerequisites is via conda. After installing conda, run the following command to create a new environment named ltcp_venv and install all prerequisites:

  conda create -n KappaP python=3.9 

This creates a conda environment for running the APP. Before using the APP, activate the environment by:

  conda activate KappaP  

Install all prerequisites

  python -m pip install -r requirements.txt

Run_APP

After completing the preparations, cd Slack_APP run the following command to run the app After you finished using the APP, exit the environment by:

streamlit run app.py

Authors

This software was primarily written by Yujie Liu (Email:[email protected]) who is supervised by Prof. Zhibin Gao.

License

KappaP is released under the MIT License. If you use our software, please cite our article. For any questions, please contact Prof. Zhibin Gao with email: [email protected].

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