DIAMOND
Workflows
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MOFLearning AIIDA+LAMMPS Description

This package is a library of workflows based on Aiida (through the aiida-lammps plugin) that performs Molecular Dynamics (MD) simulations with classical Force Fields in order to study the diffusion of a gas in crystalline porous materials like Metal Organic frameworks (MOFs).

It includes the following workflows with different degree of reproducibility :

  • use a RAW calculation : all stages are contained in a template file for LAMMPS. It will result into one single calculation node.
  • use a WorkChain : at each stage of the workflow, a different LAMMPS template file is used. It will result into one calculation node per stage (e.g. Monte Carlo steps, equilibration MD steps, production MD steps).

The possible example cases are :

  1. MD of a simple gas in a rigid MOF at infinite dilution : Xenon and Krypton monoatomic gases and Lennard-Jones parameters from UFF.

  2. MD of a carbon dioxide gas in a rigid MOF at infinite dilution. Only short-range interaction with Lennard-Jones potentials can be used in the current templates.

diffusion gif

Diffusion of a Krypton gas in CuBTC.