adlib (Adsorption Library) is a collection of scripts used to generate Quantum Espresso jobs for computing adsorption energies
Download the source code:
git clone https://github.com/sevyharris/adlib.git
Install with pip:
pip install -e adlib
adlib contains functions to generate python scripts that use ase and Quantum Espresso to compute energies for adsorption.
These functions are divided into
- bulk (3D repeating metal)
- slab (2D repeating metal)
- adsorbate (isolated gas molecule)
- system (combined slab and adsorbate).
adlib follows this workflow to compute binding energies:
- Compute bulk lattice constant
- Optimize slab geometry and compute energy
- Optimize adsorbate geometry and compute energy
- Place adsorbate on slab, optimize geometry, compute energy
The binding energy is then:
system - (slab + adsorbate)
adlib assumes the results will be organized in a particular directory structure, detailed in the comments for each function
If you just want some example files to look at, see the basepys folder
See the documentation for more instructions and examples https://sevyharris.github.io/adlib/