Tutorials

The following tutorials are currently available:

• QUIP Overview Tutorials
  • Motivation
  • The QUIP code
  • Code philosophy and goals
  • Code Availability
  • QUIP Features
  • QUIP data model
  • Standalone QUIP usage
  • Usage with LAMMPS
  • Using QUIP with Python and the Atomic Simulation Environment
  • Atomic Simulation Environment (ASE)
  • quippy demo: analysing GAP models with predictive variance
  • Atomic Environment Descriptors
  • Kernel PCA
  • Deep wrapping demo: Tight Binding matrix elements
  • Integration with other Python packages
  • Generalisation: f90wrap wraps other Fortran codes
• Interoperability with Atomic Simulation Environment
  • Example: vacancy formation energy
• 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
• Committee Modelling using GAP potentials
  • Exporting the GAP Posterior Covariance
  • Drawing committees from the Posterior Covariance
  • Code Example