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
Simplify
- 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.
Accelerate
- 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.
Maximize
- 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.
Visualize
- 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.