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Warning

The main branch is under refactoring. Check the old branch.

Recommended ASE Calculators (tested)

  • semi-emphirical methods
    • xTB (TBLite Calculator)
    • MOPAC (built-in Calculator)
  • ab initio
    • pyscf (pyscf4ase : GPU accelerated Calculator)
  • ML-potential
    • XequiNet (delta learning model is better for this task)
    • AIMNet2

image


How to Install

pip

  • pip install git+https://github.com/kangmg/ase-distortion-interaction.git

git clone

  • terminal 
    ### terminal ###
git clone https://github.com/kangmg/ase-distortion-interaction.git
cd ase-distortion-interaction
pip install .