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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.

Quality

82%

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SKILL.md
Quality
Evals
Security

Quality

Content

78%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, instruction-only skill body with concrete tool constraints, an explicit output contract, and validation checkpoints for a batch workflow. Its main gaps are the absence of example invocations and an explicit error-recovery loop.

DimensionReasoningScore

Conciseness

~45 lean lines with no concept explanations and full assumption of domain knowledge; minor redundancy where "Method-critical defaults" reiterates "launch status alone is not enough" from Workflow step 3 — anchor 4, not 5.

4 / 5

Actionability

Concrete tool names (make_neb_geometry, make_neb_incar, vasp_execute_batch), executable constraints (iopt must be 7, 2, or 1; overwrite=true; neb_incar_patch.json), and a defined Output Contract — but no invocation syntax or example commands, so anchor 4 rather than 5.

4 / 5

Workflow Clarity

Clear sequence (validate endpoints → generate images → INCAR → handoff) with validation at the start and explicit evidence requirements at the end, satisfying the batch-operation validation rule; missing an explicit failure-recovery loop (validate → fix → retry), so anchor 4, not 5.

4 / 5

Progressive Disclosure

Under 50 lines, no bundle files needed, and well-organized sections (Overview, Quick Start, Suggested tools, Workflow, Method-critical defaults, Output Contract, References) with the single pointer one level deep — qualifies for anchor 5 per the simple-skill note.

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 concise, domain-specific description with concrete actions and strong natural trigger terms for the VASP/NEB niche. The main gap is that the "when" guidance is topical ("for ... workflows") rather than an explicit user-triggered "Use when..." clause.

Suggestions

Add an explicit trigger clause, e.g. "Use when the user asks for NEB, transition-state, or reaction-pathway calculations".

Include common synonyms such as "saddle point" or "CI-NEB" to broaden natural trigger coverage.

DimensionReasoningScore

Specificity

Names the domain ("transition-state and NEB workflows") and several concrete actions ("image generation, INCAR setup, and execution/evidence checks"), but "execution/evidence checks" is somewhat abstract and no concrete outputs are named — anchor 4, not 5.

4 / 5

Completeness

The "what" is clear (generate images, INCAR setup, evidence checks) and a when-equivalent exists ("Use this skill for transition-state and NEB workflows"), but the trigger is topical rather than an explicit "Use when the user..." clause — anchor 4, not 5; the cap-at-3 rule doesn't apply since explicit trigger guidance is present.

4 / 5

Trigger Term Quality

"transition-state", "NEB", "INCAR", and "pathway calculations" are natural terms for this domain, but common synonyms like "saddle point", "reaction coordinate", or "CI-NEB" are missing — good coverage with a few gaps, matching anchor 4.

4 / 5

Distinctiveness Conflict Risk

A clear niche (NEB/transition-state pathway calculations in VASP) with distinct, highly specific triggers and minimal overlap risk even against a sibling VASP batch-execution skill — matches 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/transition-state-neb/SKILL.md

Reviewed

Table of Contents

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