Related resources
Virtual Machine	Quantum Mobile 18.04.0
python packages	aiida-core 0.11.4, aiida-zeopp 0.1.0, aiida-raspa 0.2.1
codes	zeo++ 0.3, raspa 2.0.30

The following tutorial is part of the course Understanding advanced molecular simulation held at EPF Lausanne during the spring semester 2018.

Understanding advanced molecular simulation

This tutorial makes use of the AiiDA plugins for the zeo++ and RASPA2 codes. It is meant to be run inside the Quantum Mobile virtual machine.

AiiDA tutorial

• 1. Preparation
• 2. Using the verdi command line
• 3. Submit, monitor and debug calculations
• 4. The AiiDA python interface
• 5. Queries in AiiDA: The QueryBuilder

Screening nanoporous materials

Task: Screen a set of metal-organic frameworks (MOFs) for their performance in storing methane at room temperature by computing their deliverable capacities, i.e. the difference between the amount of methane stored in a fully loaded tank (at 65 bar) and an empty tank (at 5.8 bar) per volume.

Report: Write a short report (1 page) outlining your approach and identifying the five MOFs with the highest deliverable capacities. Include an export of your AiiDA database 1.

Note: This exercise requires a basic knowledge of python. If you are not familiar with python, partner with someone who is.

• 1. Import the structures
• 2. Perform geometric analysis
• 3. Compute methane loading
• 4. Screening
• 5. Ranking
• 6. Exporting your database

1

Upload to a file hosting service like SWITCHdrive or Dropbox and include a download link in the report.