Tutorials

The following tutorials are currently available:

• Getting started with Atoms
  • ASE and quippy
  • Changing Atoms
  • Generating structures from scratch
  • Computing the energy
• Interoperability with Atomic Simulation Environment
  • Example: vacancy formation energy
• Introductory Tutorial
  • Getting Started
  • Manipulating Atoms
  • Using an AtomsList to analyse results
  • Potentials and DynamicalSystems
  • Structural optimisation
  • Bulk Modulus Calculations
• Using Quippy to compute descriptors of atomic environments
  • A simple descriptor: pairwise distances
  • A many-body descriptor: SOAP
  • General_monomer example: benzene
• Molecular Dynamics Simulation of Fracture in Quartz
  • Setting up your working environment
  • Starting a fracture simulation
  • Quartz Primitive Unit Cell
  • Calculating Elastic Properties
  • Changing the loading of the fracture system
  • Energy Release Rate for Dynamic Fracture
  • Extension tasks
  • Input files and Solutions
• Adaptive QM/MM MD of Fracture in Silicon
  • Introduction
  • Theoretical background
  • Step 1: Setup of the Silicon model system
  • Step 2: Classical MD simulation of fracture in Si
  • Step 3: LOTF hybrid MD simulation of fracture in Si
  • Solutions
  • References