Tutorials

• FLARE: Active Learning Bayesian Force Fields
• Training a 2+3-body Gaussian Process from an AIMD Run
  • Roadmap Figure
  • Step 1: Setting up a Gaussian Process Object
  • Step 2 (Optional): Extracting the Frames from a previous AIMD Run
  • Step 3: Training your Gaussian Process
  • Pre-Training arguments
• Build 2+3-body Mapped GP
  • Parse OTF log file
  • Construct GP model from log file
  • Map the GP force field & Dump LAMMPS coefficient file
  • Run LAMMPS with MGP pair style