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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.

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 lean, well-organized body packed with tool-specific operational detail and a clear enumerate → place → batch sequence. The main gaps are the absence of validation/verification checkpoints in the batch workflow (capping workflow clarity) and the lack of concrete example invocations that would make the guidance copy-paste ready.

Suggestions

Add a validation step after batch generation, e.g., verify the structure count in `batch_structures.json` against the enumerated site list, and specify what to do when the batch is truncated (rerun with a higher `max_structures` or narrow the site families).

Include one concrete example invocation per tool with its key arguments (e.g., a `place_adsorbate` call using an explicit `ontop_0` label and `distance`) to make the guidance copy-paste ready.

Rename the '## References' section to something like '## Edge cases' — it contains behavioral guidance, not reference files, and the current title implies navigation to files that do not exist.

DimensionReasoningScore

Conciseness

Roughly 47 lines with zero padding: every line conveys tool-specific facts Claude cannot know (ASF placement semantics, `sites_json_rel`, `site=auto` preference order, selective-dynamics handling, `max_structures` truncation). No background concepts are re-explained; matches the 'lean and efficient; every token earns its place' anchor.

5 / 5

Actionability

Concrete, actionable guidance throughout — named tools, parameter semantics ("`site=auto` prefers the first available `ontop`, then `bridge`, then `hollow`", "supports either `slab_file` or `slab_dir`, not both"), and return fields. Not 5 because no concrete example invocation of any tool is shown (no argument list or sample call), leaving the exact call shapes to be inferred.

4 / 5

Workflow Clarity

The sequence is clear (Quick Start steps 1-4; enumerate → place → batch), but the batch workflow (`generate_batch_adsorption_structures`) has no validation/verification step — nothing checks the output structure count against the site list, and "whether the batch was truncated" is reported without any recovery action. Per the rubric's batch-operation cap, missing validation caps this at 3; it is above 2 because the sequence itself is well-defined with sequencing rules like "Enumerate before placing".

3 / 5

Progressive Disclosure

A single-file skill under 50 lines with no external bundle files; content is appropriately self-contained and organized into clear sections (Overview, Quick Start, Workflow, Output Contract). The simple-skill exception applies: well-organized sections alone merit 5. The '## References' heading is a minor misnomer (it holds edge-case guidance, not files) but does not impair navigation.

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 solid, domain-specific description that names concrete capabilities with natural trigger terms in a distinctive niche. Its main weakness is the absence of an explicit 'Use when…' clause covering the circumstances that call for the skill, and a few obvious synonyms (slab, surface, screening set) are missing.

Suggestions

Add an explicit trigger clause, e.g., 'Use when placing adsorbates on slab surfaces, screening on-surface configurations, or preparing batch adsorption structures for relaxation.'

Include common synonyms users would say — 'slab', 'surface', 'on-surface configuration', 'screening set' — to broaden trigger-term coverage.

Drop the filler word 'workflows' and the vague qualifier 'setup' in favor of the concrete deliverables (e.g., 'site lists, placed structures, and batch structure directories with adsorbate-index metadata').

DimensionReasoningScore

Specificity

Names several concrete, domain-specific actions — "adsorption-site enumeration", "adsorbate placement", "candidate screening setup", "batch structure generation" — matching the 'several specific actions, minor gaps' anchor. Not 5 because "workflows" and "setup" are slightly generic qualifiers and coverage of the skill's full scope (e.g., metadata handling) is implied rather than stated; not 3 because it lists four concrete actions, well beyond 1-2.

4 / 5

Completeness

The 'what' is clear (enumerate sites, place adsorbates, generate batch structures) and "Use this skill for..." provides explicit trigger guidance, so the missing-'Use when' cap at 3 does not apply. Not 5 because there is no distinct when-clause stating the conditions under which the skill applies beyond restating the task names themselves.

4 / 5

Trigger Term Quality

Good natural keyword coverage for the domain: "adsorption-site", "adsorbate placement", "candidate screening", "batch structure generation" are phrases a computational-catalysis user would actually say. Not 5 because common synonyms and variations are missing — e.g., "slab", "surface", "on-surface", "DFT", "catalyst screening".

4 / 5

Distinctiveness Conflict Risk

Occupies a clear niche — computational catalysis adsorption-site screening — with triggers ("adsorbate placement", "adsorption-site enumeration") that virtually no other skill would share. Minimal conflict risk; matches the 'clear niche with distinct triggers' anchor.

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/adsorption-site-screening/SKILL.md

Reviewed

Table of Contents

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