Computational Catalysis Interface (CCI)

A DFT Interface Specific for Catalysis ChemRXiv

Make VASP Calculations Simpler, Faster, more Accurate and Beautiful

Enhance Catalytic Studies by Varying Reactant, Catalyst, and Coverage


  • Set up multi-step calculations with one command using natural descriptions.
  • Submit to any computing cluster with automatic file management.
  • Validate structures, monitor progress, automatically resubmit as time expires.
  • Custom emails alert users to finished, suspended, and terminated calculations.


  • Multi-step CCI calculations are 5-times more efficient than single-step DFT calculations.
  • Structures and settings are validated at submission, avoiding costly errors.
  • Modify converge structures to study additional reactants, catalysts, and coverge effects.
  • Personal queues and batches allow sub-node scaling which improves CPU efficiency.


  • Replace -H atoms with substituents (or vice versa) to examine new reactants.
  • Translate/rotate structures to new catalyst surfaces and catalyst models.
  • Add co-adsorbates to surfaces and particles to examine coverage effects.
  • Reorient zeolite-bound intermediates and transition states to identify global minima.


  • Web-based 3D structure visualizer provides all relevant results (e.g., energies, forces).
  • View structures, convergence trajectories, reaction pathways, vibrational and reaction modes.
  • Save time by starting/stopping calculations directly from the web-based GUI.
  • POV-Ray interface generates high-res images and movies with many display options.