When off-the-shelf software isn’t enough, we build our own tools for atomistic simulations to explore material properties. Below, we list key developments, while additional tools (not mentioned here) are uploaded to GitHub.
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║ P y M E X ║
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PyMEX: Python package for Moiré EXciton calculations (available at GitHub). We combined MPI, OpenMP, Cython, and HDF5 libraries to compute excitons in structures containing up to 2,000 atoms. The tool is open-source and I maintain it.
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║ T W I S T E R ║
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TWISTER: Python package to construct commensurate moiré superlattices. (available on GitHub). The tool is open-source and maintained by members of Prof. Manish Jain's group @IISc.