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

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 .