SurfacePourbaixGene

This is a set of scripts for generating Surface Pourbaix Diagram of Mg surfaces

1. SlabBuilder is a tool for constructing different Mg surfaces based on relaxed bulk Mg structure.
2. Mg10m10SiteFinder is a tool for determining the typical adsorption sites (onsurface:OT/HW/LB/SB and subsurface:Octa/Tetra-I/Tetra-II) in Mg (10m10) surface.
3. Mg10m10AdsorptionHelper helps adsorbing -OH/-O/-H in the Mg (10m10) surfaces symmetrically.
4. StructureOutput outputs the constructed surfaces in the VASP POSCAR format.
5. VaspOutPutReader reads the data from VASP OUTCAR/POSCAR and determines important parameters for constructing surface Pourbaix diagram.
6. SurfacePourbaixGenerator finds the most stable phase among a set of surfaces at certain pH and potential(U).
7. SurfacePourbaixPlotter plots the 2D/1D(to be implemented) surface Pourbaix Diagram.
8. The Jupyter Notebooks (end with *ipynb) illustrate how to use these scripts.