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adsorbate-and-intermediate-generation

Use this skill for generating adsorbates and reaction intermediates, standardizing molecular inputs, and preparing structures for adsorption placement.

64

Quality

76%

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tessl review fix ./skills/adsorbate-and-intermediate-generation/SKILL.md
SKILL.md
Quality
Evals
Security

Quality

Content

86%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 tight, well-structured instruction-only skill: every section adds non-obvious guidance with no padding, and the tool contract (parameters and return fields) is spelled out. The main gaps are a missing example tool invocation and an explicit verification checkpoint after generation.

DimensionReasoningScore

Conciseness

The body is lean and assumes competence throughout — no concept explanations, no padding, and every line carries non-obvious domain guidance (e.g. 'Set output_path as a path prefix, not a final filename'; 'If the SMILES is chemically wrong, the generated structure will still be wrong'), matching the 'every token earns its place' anchor.

5 / 5

Actionability

Concrete, mostly executable guidance: names the tool, its fmt options, box_padding semantics, and the exact return fields (formula, natoms, xyz_file_rel, poscar_file_rel, box_size). Falls short of 5 only because no example invocation with actual arguments is shown; well above 3 since nothing is pseudocode or vague.

4 / 5

Workflow Clarity

Clear sequence (normalize chemistry → generate one file per species → use returned paths as handoff contract) with a pre-flight check and an Output Contract that surfaces unresolved assumptions, but no explicit post-generation verification step, fitting 'clear sequence with most checkpoints; minor validation gaps' rather than the explicit feedback-loop anchor at 5.

4 / 5

Progressive Disclosure

The skill is under 50 lines, needs no external references (none exist in the bundle), and is cleanly organized into Overview, Quick Start, Suggested tools, Workflow, Output Contract, and References sections, so the simple-skill exception applies.

5 / 5

Total

18

/

20

Passed

Description

66%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.

The description is concise, domain-specific, and names three concrete capabilities, but it lacks an explicit 'Use when...' trigger clause, capping completeness at 3. Adding natural trigger terms like SMILES and molecule formats would strengthen trigger quality and completeness.

Suggestions

Add an explicit trigger clause, e.g. 'Use when the user asks to create adsorbates, intermediates, or molecules from SMILES for adsorption or slab calculations.'

Include natural trigger variations users would say, such as 'SMILES', 'intermediate', 'molecule generation', and relevant file extensions (.xyz, .vasp/POSCAR).

State the concrete outputs in the description (3D .xyz/.vasp molecule files) so the 'what' is answerable at a glance.

DimensionReasoningScore

Specificity

Lists three concrete domain-specific actions ('generating adsorbates and reaction intermediates', 'standardizing molecular inputs', 'preparing structures for adsorption placement') with only minor gaps (no formats like SMILES/POSCAR named), matching the 'several specific actions' anchor rather than the comprehensive 5.

4 / 5

Completeness

The 'what' is clear (three named capabilities) but there is no explicit 'Use when...' trigger clause — only 'Use this skill for...' — which per the judging guidelines caps completeness at 3 even though the what is well stated.

3 / 5

Trigger Term Quality

Natural domain terms users would say are present ('adsorbates', 'reaction intermediates', 'adsorption placement'), but common variations like 'SMILES', 'molecule', and file extensions are missing, fitting 'good keyword coverage; a few natural terms missing' rather than the comprehensive synonym coverage of 5.

4 / 5

Distinctiveness Conflict Risk

A clear catalysis-specific niche ('adsorbates', 'adsorption placement') makes it mostly distinct, with only minor overlap risk against closely related molecule-generation or adsorption-site-screening skills, matching anchor 4 rather than the minimal-conflict 5.

4 / 5

Total

15

/

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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