computational-heterogeneous-catalysis

Name: computational-heterogeneous-catalysis
Availability: InStock
Author: q734738781

Manage end-to-end heterogeneous catalysis workflows and produce consistent campaign summaries.

13|1|Updated Nov 27, 2025

Search Tags:#campaign planning #catmaster #heterogeneous catalysis #slab construction #adsorbate screening #energy evaluation

Ready to run

npx skills add https://github.com/q734738781/CatMaster --skill computational-heterogeneous-catalysis

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: computational-heterogeneous-catalysis
Source: https://github.com/q734738781/CatMaster/tree/main/skills/computational-heterogeneous-catalysis
Command: npx skills add https://github.com/q734738781/CatMaster --skill computational-heterogeneous-catalysis

SYSTEM DOCUMENTATION & REQUIREMENTS

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.

Frequently Asked Questions about computational-heterogeneous-catalysis

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I manage a multi-stage heterogeneous catalysis workflow from slab construction to final reporting?▼

A heterogeneous catalysis workflow is managed by splitting projects into bulk selection, slab construction, adsorbate generation, screening, refinement, and reporting stages while enforcing consistent reference states and artifact paths. This keeps comparative metrics and campaign summaries reproducible.

Why do my adsorption energy comparisons across different alloy surfaces give inconsistent results?▼

Inconsistent adsorption energy comparisons usually stem from mismatched reference states, naming conventions, or k-point policies across simulation stages. Enforcing consistent parameter conventions and project-relative artifact path provenance ensures comparative metrics remain valid across alloy surfaces.

How do I scope a computational catalysis campaign before running slab and adsorbate simulations?▼

Scoping a computational catalysis campaign requires capturing catalyst families, facet policies, adsorbates, target steps, and ranking metrics before execution. Fixing the catalyst set, reaction target, and comparison metric upfront creates a reproducible pipeline for subsequent simulation stages.

What is the best way to organize screening and refinement stages in heterogeneous catalysis studies?▼

The best way to organize screening and refinement stages is keeping them as distinct tiers within the workflow. Separating initial adsorbate screening from final-evidence refinement prevents premature conclusions and maintains evidence standards for manuscript-ready campaign reporting.

Can I use CatMaster local tools to track evidence and notes during a catalysis campaign?▼

Yes, CatMaster local tools integrate with the campaign workflow to manage end-to-end heterogeneous catalysis processes. The system combines CatMaster tool integration with write_note functionality for notes and evidence tracking throughout selection, simulation, screening, and reporting stages.

How do I generate manuscript-ready evidence from adsorbate screening results?▼

Manuscript-ready evidence is generated through campaign-level reporting that enforces consistent naming, reference states, and artifact path provenance across all stages. Maintaining distinct screening and final-evidence tiers ensures ranking metrics remain valid for publication.