Atomic Simulation Environment - ASE

The Atomic Simulation Environment - ASE is a set of Python based tools and modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations (cf. ASE documentation).

Thanks to mutual support of the i-PI socket-communication and also file-IO by ASE and DFTB+, you can freely choose the most suitable type of communication for you. Further information can be found in the sections linked below.

Note: Before going through the following sections, please make sure that you have installed a working version of the ASE package. If you are wondering how to install ASE, please consult the appropriate documentation.

• File-IO
• Socket-Communication
• Nudged Elastic Band - NEB