An efficient python package for Interface Simulation.
- Visualizing lattice matching information by polar projection figure;
- Symmetry analysis to screen out identical matching and termination conditions;
- 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!