The purpose of
surfaxe is to simplify the calculation
of surface properties of inorganic compounds using first-principles codes.
The package includes pre-processing tools to cleave surfaces from the bulk, automatically
set up calculation directories and facilitate convergence testing, as well as
post-processing tools to calcualte surface energies, electrostatic potentials, and produce
Installation will be via
pip in the near future. For now, please clone the repository
and install the latest stable version:
git clone https://github.com/SMTG-UCL/surfaxe.git
pip install -e .
-e is optional and will install the project in developer (editable) mode.
For the code to generate VASP input files along with the surface slabs, pymatgen POTCAR environment must be set up correctly.
In general, there are two ways to use
(i) at the command line or (ii) using python in scripts or notebooks.
Take a look at our command line interface (CLI) examples for an overview of the CLI tools available.
There is full documentation for all modules (have a browse of the side bar on the left) if you would rather use the python API directly.