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tools-cp-porousmat's Introduction

tools-cp-porousmat

Heat capacity predictor for porous materials

Installation

For installation follow this instructions:

$ git clone https://github.com/seyedmohamadmoosavi/cp_app.git
$ cd tools-cp-porousmat
$ pip install -e .

Dependencies

We rely on:

  • xgboost and sklearn for machine learning
  • phonopy for phonon calculations and processing
  • ase, pymatgen, and matminer for featurisation

Usage

See the jupyter notebooks in the examples folder.

Acknowledgement

  • The ACT PrISMa Project and ACT programme Accelerating CCS Technologies
  • Swiss National Science Foundation (SNSF)
  • European Commission

Citation

tools-cp-porousmat's People

Contributors

seyedmohamadmoosavi avatar

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