vasp-skillsv1.0.0

Use VASP to compute formation energies and electronic structures of candidate cathode materials across multiple compositions. This scenario sets up relaxation and static runs in batch, leveraging stage handoff and convergence checks to efficiently filter promising materials.

Engineers model point defects and their charge states in silicon or compound semiconductors using VASP. The workflow includes relaxation of supercells with a specific number of atoms, followed by static and DOS calculations to extract formation energies and transition levels.

Researchers study adsorption and reaction barriers on metal surfaces by setting up slab models in VASP. This involves multiple stages: geometry optimization of the slab, static calculation, NEB or dimer for transition states, and final energy evaluation.

Material scientists investigate monolayer or few-layer 2D materials for optoelectronics. The workflow runs a relaxation, then a static calculation with hybrid functional or GW, and finally a band structure and DOS computation using specified KPOINTS paths.

Offer a managed VASP workflow as a service to startups and academia, including automated setup, cluster execution, and error recovery. Revenue is generated through monthly or per-job subscriptions.

Provide expertise to companies struggling with convergence, symmetry, or high-throughput automation in VASP. Charge hourly or per-project for setup, debugging, and training.

Combine VASP calculations with machine learning and data management into a platform for discovery of new catalysts or battery materials. Revenue comes from software licenses, API calls, or data access.