Examples & Tutorials

• Adsorption energies
• Introduction
• Enumerate the adsorbate-slab configurations to run relaxations on
• Run all the systems
• Parse the trajectories and post-process
• Make parity plots for values obtained by ML v. reported in the paper
• Make figure 6b and compare to literature results
• Tutorial for using Fair Chemistry models to relax NEBs
• Molecular dynamics
• Detailed intro
• Calculating adsorption energies
• Trends in adsorption energies across metals.
• Next steps
• Convergence study
• AdsorbML tutorial
• CatTSunami Tutorial
• ocpapi