User’s guide

• Get Started with aiida-trains-pot
  • Prerequisites
  • Step 1: Setup the Environment
  • Step 2: Define and Load the Codes
  • Step 3: Set Machine Parameters
  • Step 4: Load the Graphene Structure
  • Step 5: Setup the TrainsPot Workflow
  • Step 6: Configure Dataset Augmentation
  • Step 7: Configure Ab Initio Labelling (Quantum ESPRESSO)
  • Step 8: Configure MACE and LAMMPS for Training and Exploration
  • Step 9: Setup Committee Evaluation
  • Step 10: Submit the Workflow