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transition-state-neb

Use this skill for transition-state and NEB workflows, including image generation, INCAR setup, and execution/evidence checks for pathway calculations.

61

Quality

73%

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tessl review fix ./skills/transition-state-neb/SKILL.md
SKILL.md
Quality
Evals
Security

Quality

Content

71%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-organized, concise instruction-style skill with a clear sequenced workflow and genuine validation checkpoints (endpoint validation, evidence-over-launch-status). Its main weaknesses are the lack of executable tool-invocation examples with arguments and the absence of an error-recovery feedback loop for failed validation.

Suggestions

Add one example invocation per tool with concrete arguments (e.g., make_neb_geometry with endpoint files, image count, and output_dir; make_neb_incar with a template INCAR and IOPT choice) so the guidance is copy-paste ready.

Add a short error-recovery loop: what to do when endpoint validation fails or output_dir already exists (beyond the overwrite=true flag), and how to re-check after fixing.

Remove the redundant 'Suggested tools' section (duplicated by Quick Start and frontmatter metadata) to tighten token efficiency.

DimensionReasoningScore

Conciseness

The body is lean: it assumes domain competence, never explains what NEB or INCAR are, and every section carries operational content ('iopt must be one of 7, 2, or 1', 'overwrite=true is required'). It sits below the 'every token earns its place' anchor only because of minor duplication — the 'Suggested tools' list repeats tools already named in Quick Start, and the Overview largely restates the description.

4 / 5

Actionability

Concrete guidance exists (tool names, the iopt constraint, neb_incar_patch.json, overwrite=true) but there are no actual executable invocations — no example command showing make_neb_geometry's arguments (endpoint inputs, image count, output_dir) or a worked example of make_neb_incar. This matches 'some concrete guidance but incomplete; missing key details' rather than the 'mostly executable guidance' anchor 4.

3 / 5

Workflow Clarity

A clear three-step sequence (validate endpoints → generate images → prepare INCAR → batch handoff) with real checkpoints: 'Validates the endpoint pair before interpolation', 'Validate the initial and final structures before generating images', and the evidence requirement that 'launch status alone is not enough', so the batch-operation cap of 3 does not apply. It falls short of anchor 5 because no error-recovery feedback loop is described (e.g., what to do when endpoint validation fails).

4 / 5

Progressive Disclosure

No bundle files exist (references/, scripts/, assets/ are absent) and the body is under 50 lines with well-organized sections (Overview, Quick Start, Workflow, Output Contract, References), so the simple-skill guidance applies: well-organized sections alone earn a 5. The one external pointer (the vasp-batch-execution skill) is a clearly signaled cross-skill reference, one level deep.

5 / 5

Total

16

/

20

Passed

Description

75%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 states concrete capabilities and includes an explicit 'Use this skill for...' trigger clause. Its main gaps are the absence of natural synonyms ('nudged elastic band', 'barrier') and a trigger clause phrased around what the user would actually say.

Suggestions

Add natural synonyms such as 'nudged elastic band (NEB)', 'activation barrier', or 'reaction path' to improve trigger term coverage.

Rephrase the trigger as a concrete user-facing condition, e.g. 'Use when the user asks to run a NEB or transition-state calculation, set up NEB images, or prepare a NEB INCAR.'

Mention endpoint validation and the INCAR patch/diff output so the 'what' coverage is comprehensive.

DimensionReasoningScore

Specificity

The description names the domain ('transition-state and NEB workflows') and three concrete actions ('image generation, INCAR setup, and execution/evidence checks'), matching the 'several specific actions; minor gaps' anchor. It is not a 5 because coverage is not comprehensive (no mention of endpoint validation, patch/diff handling, or rerun behavior), and not a 3 because more than 1-2 concrete actions are explicitly listed.

4 / 5

Completeness

Both 'what' (image generation, INCAR setup, execution/evidence checks) and 'when' ('Use this skill for transition-state and NEB workflows') are present, satisfying an explicit trigger clause so the cap of 3 does not apply. It is not a 5 because the trigger is a scope statement rather than concrete user-facing phrases like 'Use when the user asks to run a NEB calculation'.

4 / 5

Trigger Term Quality

Terms like 'transition-state', 'NEB', 'INCAR', and 'pathway calculations' are exactly what a VASP user would naturally say, giving good keyword coverage. It falls short of the 5 anchor because natural synonyms and expansions are missing ('nudged elastic band', 'activation barrier', 'reaction path').

4 / 5

Distinctiveness Conflict Risk

NEB/transition-state is a clear niche with domain-specific triggers, making wrong-skill triggering unlikely. Minor overlap risk remains with closely related VASP skills (e.g., a general INCAR-preparation or batch-execution skill), which keeps it below the 'minimal conflict risk' anchor 5.

4 / 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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