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An efficient python package for Interface Simulation.

  1. Visualizing lattice matching information by polar projection figure;
  2. Symmetry analysis to screen out identical matching and termination conditions;
  3. Structure pre-optimization by MLIP-predicted interface energy.

Install pip install .

InterOptimus supports usage of orb-models and sevenn

If you have successfully run all the commands in tutorial.ipynb. Congrates! Explore your own interfaces now!

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High-throughput simulation for crystalline interfaces

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