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.
P y M E X
PyMEX: Python package for Moiré EXciton calculations (old version available at GitHub). We combined MPI, OpenMP, Cython, a scalable eigenvalue solver, and HDF5 libraries to compute excitons in structures containing up to 2,500 atoms. The tool is open source, and a more efficient, user-friendly version is under development.
T W I S T E R
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.