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Build Transition State Structure

Set equivalent atoms​

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  • Initial state structure: must be a lattice structure, the lattice constant, the total number of atoms of each element need to be consistent with the final state structure
  • Final state structure: must be a lattice structure, the lattice constant, the total number of atoms of each element need to be consistent with the initial state structure
  • Reset All: Resets all paired atoms
  • Reset: Resets the currently selected paired atom
  • Auto Find: Automatically pairs atoms based on sequence number and element
  • Set Match: Pairs the currently selected atoms
  • Images: The number of images of Transition state structure, and Linear interpolation is used by default
  • Preview: After all atom pairings are completed, you can click to enter the preview window

Preview​

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  • Playback: Tap the previous frame, the next frame, the play button, or slide the slider to preview the transition structure
  • Last Step: If you find that the match is wrong during the preview, you can go back to the previous step and re-match the equivalent atoms
  • Load: Import the transition structure into a new window after confirmation

Fine-tune the structure​

After loading, the position of atoms in each image can be fine-tuned frame by frame to adjust the initial migration path. The initial and final state structures are not allowed to be adjusted