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adsorption-site-screening

Use this skill for adsorption-site enumeration and adsorbate placement workflows, including candidate screening setup and batch structure generation.

63

Quality

75%

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SecuritybySnyk

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tessl review fix ./skills/adsorption-site-screening/SKILL.md
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 lean, well-structured, domain-specific skill body that earns its tokens by stating tool behaviors Claude cannot infer. Its main gap is the absence of validation checkpoints around the batch-generation step, which caps workflow clarity despite an otherwise crisp sequence and output contract.

Suggestions

Add an explicit validation step after batch generation (e.g. verify batch_structures.json parses, confirm the structure count against the site list and the truncation flag) before declaring the batch ready.

Include one or two concrete example invocations of enumerate_adsorption_sites / place_adsorbate / generate_batch_adsorption_structures showing the argument shapes, to close the remaining actionability gap.

Tighten the 'Method-critical defaults' section into concrete rules (what exactly to carry forward and how) instead of conditional phrasing like 'preserve metadata and reference-state traceability needed for downstream consistent energy evaluation'.

DimensionReasoningScore

Conciseness

The body is lean and assumes domain competence — terms like 'selective dynamics', 'ASF', and 'ontop/bridge/hollow' are used without explanation, and every line states a tool-specific fact Claude cannot infer (e.g. 'The tool preserves slab selective dynamics and marks newly added adsorbate atoms as movable').

5 / 5

Actionability

Concrete, executable-in-intent guidance throughout — 'site=auto prefers the first available ontop, then bridge, then hollow', 'supports either slab_file or slab_dir, not both', 'max_structures is a real cap', and named outputs ('batch_structures.json plus ads_indices.json under output_dir'). Falls short of 5 only because no example tool invocations or argument shapes are shown, but it exceeds 3 since the guidance is specific rather than pseudocode.

4 / 5

Workflow Clarity

The sequence is clear (Quick Start steps 1-4, Workflow sections 1-3, then an Output Contract), but this is a batch-operation skill and generate_batch_adsorption_structures has no validation or verification checkpoint — nothing checks the generated batch output or confirms truncation handling before downstream use, capping the score at 3 per the batch-operations rule.

3 / 5

Progressive Disclosure

No bundle files exist (references/, scripts/, assets/ are all absent), and the body is under 50 lines with clean section structure (Overview, Quick Start, Suggested tools, Workflow, Method-critical defaults, Output Contract, References) — the simple-skill case where well-organized sections alone earn a 5.

5 / 5

Total

17

/

20

Passed

Description

70%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 specific, distinctive description that names multiple concrete domain actions with natural trigger terms. Its main weakness is the missing 'when to use it' clause — it says what the skill does but never when a user should reach for it.

Suggestions

Append an explicit trigger clause, e.g. 'Use when screening adsorption sites on a slab, placing adsorbates for DFT relaxation, or generating batch adsorption structures for a catalysis study.'

Add common synonyms and concrete artifacts users would mention (e.g. slab models, ontop/bridge/hollow sites, adsorbate indices) to broaden trigger coverage.

Consider mentioning the downstream purpose (relaxation-ready structures with adsorbate-index metadata) to sharpen the what.

DimensionReasoningScore

Specificity

It lists several specific concrete actions — 'adsorption-site enumeration', 'adsorbate placement', 'candidate screening setup', 'batch structure generation' — in a well-defined domain. It is not 5 because coverage has minor gaps (no mention of site families, returned metadata, or downstream use) and not 3 because more than 1-2 actions are named.

4 / 5

Completeness

The 'what' is clear ('Use this skill for adsorption-site enumeration and adsorbate placement workflows...'), but there is no 'Use when...' clause or equivalent explicit trigger guidance, which caps completeness at 3 per the judging guidelines.

3 / 5

Trigger Term Quality

'adsorption-site enumeration', 'adsorbate placement', and 'candidate screening' are natural phrases a surface-catalysis user would say. It falls short of 5 because common variations and synonyms (e.g. 'slab', 'surface sites', relevant file formats) are missing.

4 / 5

Distinctiveness Conflict Risk

'Adsorption-site enumeration' and 'adsorbate placement' occupy a clear niche in computational catalysis with distinct triggers, so the risk of firing for the wrong skill is minimal.

5 / 5

Total

16

/

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
Reviewed

Table of Contents

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