?? Excited to share our latest GitHub project: Slab Generator GUI! ??
This is a PyQt5 + Pymatgen + mp-api powered tool designed to simplify surface slab generation for crystalline materials. Whether you're a materials scientist or just curious about structure manipulation, this GUI streamlines the process from start to finish.
?? Features include:
? Search Materials Project (via mp-api) or upload your own POSCAR file.
? Customize slab parameters: Miller indices (h, k, l), slab thickness, vacuum thickness, and vacuum placement.
? Generate multiple terminations automatically or force an orthogonal c-axis.
? Export slabs with filenames encoding key parameters, ready for tools like VESTA, PyMOL, or DFT codes.
??? Built on:
Developed with love in collaboration with my brilliant wife, Zeinab H. Fard , Ph.D. student at 愛荷華州立大學 . ????
Ready to dive in?
1?? Check out the project here: Slab Generator GUI
2?? Install requirements: pip install mp-api pymatgen PyQt5
3?? Run: python main.py
? Contributors welcome! Got ideas for enhancements? Fork the repo, open a PR, or just drop a suggestion!
Feel free to share your feedback, ideas, or even your own slabs generated using this tool! Let’s make surface science more accessible together.
Or cite us if you found this project benefitial to your research:
[1] S. Afsharghoochani and Z. Hajali Fard, "Slab Generator GUI (PyQt5 + Pymatgen + mp-api)", GitHub repository, 2025. [Online]. Available: https://github.com/shahabafshar/SlabGen
#MaterialsScience #PyQt5 #Pymatgen #OpenSource #CrystalStructures #SurfaceScience #VASP #VESTA