Getting started

In the following we will use GAP (Gaussian Approximation Potential) implemented in QUIP (Quantum Mechanics and Interatomic Potentials) to learn the energies and forces of liquid argon.

Requirements

• an xyz file with the energies and forces of liquid argon

• for example generated with CP2K (Liquid argon with CP2K)

Setting up our work environment

Open VSCode (or any other editor of your choice) and create the following folder structure

|   your-project
|   |---dft
|   |   |---2_body_potential
|   |   |---liquid_argon_85K
|   |   |   |---Argon_Simulation-pos-1.xyz
|   |   |   |---Argon_Simulation-frc-1.xyz
|   |---gap
|   |   |---liquid_argon_85K
|   |   |   |---cut_off_4A

In the following we will work with a Jupyter notebook. Todo so, go to the next page Preprocessing DFT Data and download the ipynb notebook from the end of the page. Place the notebook into your folder gap/, then continue with doing the tutorial Preprocessing DFT Data.