Atomic Simulation Environment (ASE)

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ASE is a visualization software similar to p4vasp. It is fairly easy to use with good integration with python, and is especially useful for automating calculations. You can modify, translate, rotate atoms using fairly intuitive commands in the the gui itself. You can further add adsorbates (a lot of them are already pre-made), constrain surface atoms and many more either directly using gui or python. You can open POSCARs, OUTCARs, XDATCARs using ase-gui or using the read and write commands after loading ase.io packages.

The contents in this page are intended for installing ase on local computers some initial tips that might be useful, for greater detail about ASE please visit their wiki page (https://wiki.fysik.dtu.dk/ase/index.html). Please feel free to contact me (Ranga), if you have any doubts or need help with installation.

Installation

ASE can be easily installed using the anaconda environments (https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html). Making conda environments is a great way to install packages since all the version dependencies (python 3.x etc) are built in the environment so that the versions in your base environment does not get affected.

Shown here is an example of installing the latest version of ase after creating a new conda environment:

 conda create -n ase_latest
 conda install -n ase_latest -c conda-forge ase

To activate or deactivate the environment, you can simply do:

 conda activate ase_latest
 conda deactivate

Usage

Once the environment is activated, you can start playing around with ase using the following commands:

 ase-gui
 ase-gui filename

If you need help getting started with ase-gui, I(Ranga) made a PPT which can be helpful.