computational-heterogeneous-catalysis

What problem does it solve?

Keeps multi-stage heterogeneous catalysis studies coherent and reproducible by enforcing consistent references, naming, and evidence standards across selection, simulation, screening, and reporting stages.

Core Features & Use Cases

• Study Scoping & Framing: Capture catalyst families, facet policies, adsorbates, target steps, and ranking metrics before execution.
• Staged Workflow Guidance: Split work into bulk selection, slab construction, adsorbate generation, screening, refinement, and reporting while keeping screening and final-evidence tiers distinct.
• Consistency & Evidence Management: Enforce consistent naming, reference states, k-point policies, and artifact path provenance so comparative metrics remain valid.
• Use Case: Run a campaign comparing adsorption energies across a set of alloy surfaces with a reproducible pipeline from slab construction to final ranking and manuscript-ready evidence.

Quick Start

Create a campaign plan that fixes the catalyst set, reaction target, and comparison metric and then outline staged work packages for bulk, slab, adsorbate, screening, refinement, and reporting.