ASE-Tutorials

Examples of using the Atomic Simulation Environment for making research easier. See their installation guide. Installation on OS X should now be as simple as:

brew install pygtk
pip install python-ase

spacegroup

Requires spglib to be installed.

pip install spglib

To run:

get_spg.py -f CONTCAR.zincblende

convert-structures

convert_structure.py -f 958456.cif

compare-structures

compare_structures.py

ase-db (database)

ipython notebook ase-db.ipynb

LAMMPS-forcefield

ipython notebook ForceFields.ipynb

VASP-bandstructures

ipython notebook SiBandsASE.ipynb