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slab-construction-and-surface-modeling

Use this skill for slab construction, vacuum and layer choices, surface supercell setup, and atom-fixing strategy in heterogeneous catalysis workflows.

Quality

82%

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SKILL.md
Quality
Evals
Security

Quality

Content

80%Weight 40%Scale 1-5

Reviews the quality of instructions and guidance provided to agents. Good implementation is clear, handles edge cases, and produces reliable results.

A well-structured, token-efficient body that delivers exactly the tool-specific knowledge Claude lacks, with a clear workflow and honest output contract. Its weaknesses are the absence of example tool invocations and of explicit validation checkpoints for its batch-mode operations.

Suggestions

Add explicit validation checkpoints for the batch operations, e.g. a step to verify the detected layer count before applying fix_atoms_by_layers, and to confirm selective-dynamics flags were actually dropped after any supercell call before declaring constraints lost.

Include one example invocation per tool (e.g. build_slab with typical slab_thickness/vacuum_thickness values, and fix_atoms_by_layers with a concrete freeze_layers/layer_tol pair) so the guidance is copy-paste ready rather than parameter-level only.

State what to check in the Output Contract deliverables (e.g. how to confirm the chosen termination set is complete for the Miller index) so the final report doubles as a verification step.

DimensionReasoningScore

Conciseness

The body is lean and assumes Claude's competence: every line carries tool-specific facts it cannot know ('It emits every termination for the chosen Miller index', 'It drops all selective-dynamics information'), with no padding or background explanation of slab concepts, matching anchor 5.

5 / 5

Actionability

Concrete tool names, parameters (`slab_thickness`, `layer_tol`, `freeze_layers`, `z_ranges`, `centralize`), and hard rules ('freeze_layers must not exceed the detected layer count') give mostly executable guidance, but no example invocations of any tool are provided, so it falls short of the copy-paste-ready anchor 5.

4 / 5

Workflow Clarity

The build → freeze → expand sequence is clearly numbered with real guardrails, but batch operations are explicit ('a whole bulk_dir', 'batch directory mode') and no explicit validation/verification steps exist — checkpoints like the layer-count limit are implicit rules rather than verify steps. Per the guideline capping batch-operation workflows without validation at 3, this matches anchor 3.

3 / 5

Progressive Disclosure

The skill is under 50 lines, needs no external reference files, and is cleanly organized into Overview, Quick Start, Suggested tools, Workflow, Output Contract, and References sections, with a clearly signaled cross-skill handoff ('hand off the post-fix structures to adsorption-site-screening'). Per the under-50-lines guideline this matches anchor 5.

5 / 5

Total

17

/

20

Passed

Description

78%Weight 40%Scale 1-5

Based on the skill's description, can an agent find and select it at the right time? Clear, specific descriptions lead to better discovery.

A strong, domain-specific description that names concrete capability areas and a clear niche with natural domain keywords. Its main gap is phrasing capabilities as noun areas rather than explicit actions and trigger phrases, which keeps it just short of the top anchors.

DimensionReasoningScore

Specificity

The description lists several concrete capability areas ('slab construction, vacuum and layer choices, surface supercell setup, and atom-fixing strategy'), but they are noun phrases rather than verb-led concrete actions like 'build slabs' or 'freeze atoms', so it matches anchor 4 rather than 5.

4 / 5

Completeness

It answers both what (the capability list) and when ('Use this skill for ... in heterogeneous catalysis workflows'), but the when is not phrased as concrete trigger phrases ('Use when the user mentions slabs, vacuum thickness, Miller indices'), matching anchor 4 rather than 5.

4 / 5

Trigger Term Quality

Terms like 'slab construction', 'vacuum', 'supercell', 'atom-fixing', and 'heterogeneous catalysis' are what a catalysis user would naturally say, giving good coverage; common variations like 'Miller index', 'freeze atoms', or 'surface model' are missing, which matches anchor 4 rather than 5.

4 / 5

Distinctiveness Conflict Risk

It carves a clear niche — slab construction and atom-fixing strategy in heterogeneous catalysis with a named tool ecosystem — with distinct triggers and minimal risk of firing for the wrong skill, matching anchor 5.

5 / 5

Total

17

/

20

Passed

Validation

93%

Checks the skill against the spec for correct structure and formatting. All validation checks must pass before discovery and implementation can be scored.

Validation — 15 / 16 Passed

Validation for skill structure

CriteriaDescriptionResult

metadata_version

'metadata.version' is missing

Warning

Total

15

/

16

Passed

Repository

fernandezbaptiste/CatMaster

Path

skills/slab-construction-and-surface-modeling/SKILL.md

Reviewed

Table of Contents

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