thermo-free-energy-and-reporting

Use this skill for thermodynamic and free-energy post-processing, result normalization, and concise reporting standards for catalyst comparison.

Quality

53%

Does it follow best practices?

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Securityby

Passed

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tessl review fix ./skills/thermo-free-energy-and-reporting/SKILL.md

Quality

Content

52%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.

The skill is short, well-organized, and honest about its process, with a clear three-step workflow and an explicit validation checkpoint for excluding pathological inputs. Its main weaknesses are the near-verbatim repetition of convention warnings across three sections and the complete absence of computational specifics — no formulas or concrete procedures for the free-energy conversions that are the skill's stated purpose — plus a References section that references nothing.

Suggestions

Add the concrete computational content: the adsorption/free-energy formulas, the reference-state convention to fix, and which corrections (ZPE, entropy, solvation) to include, or point to a reference file containing them.

Deduplicate the convention guidance: state the 'never mix unlabeled conventions / keep reference states fixed' rule once (e.g. in Method-critical defaults) and drop the repeats in Workflow and Output Contract.

Fix or remove the References section: either list the actual stage-output files/paths to load, or delete the section since the skill currently has no bundle files to reference.

Dimension	Reasoning	Score
Conciseness	The body is lean and never explains concepts Claude already knows, but the convention warnings are repeated nearly verbatim across 'Workflow §2' ('Do not mix adsorption-energy and free-energy conventions'), 'Method-critical defaults' ('Do not mix raw electronic energies, adsorption energies, and free-energy values...'), and 'Output Contract' ('reference-state convention', 'caveats'). This matches the 'mostly efficient but could be tightened' anchor rather than the minor-trim anchor 4.	3 / 5
Actionability	The skill prescribes structure (tables with units, fixed conventions, auditable artifact paths) but provides no computational specifics — no formulas for adsorption or free-energy corrections, no commands, no worked reference-state convention. For the actual conversion task the guidance remains high-level hints ('Use consistent reference states and correction assumptions'), matching anchor 2 rather than the incomplete-but-concrete anchor 3.	2 / 5
Workflow Clarity	A clear three-step sequence (gather inputs → apply one convention → report comparison-ready outputs) with an explicit filtering checkpoint ('Exclude unconverged or obviously pathological structures from the final table') and auditable artifact retention. Minor validation gaps remain (no verification of the final table itself), matching anchor 4 rather than anchor 3 where validation is merely listed without checkpoints.	4 / 5
Progressive Disclosure	The body is under 50 lines, well-sectioned, and needs no external files, which could support a 5 — but the 'References' section points to no actual file (no references/ directory exists in the bundle), reading as generic advice rather than clear one-level navigation. This minor organization gap matches anchor 4.	4 / 5
	Total	13 / 20 Passed

Description

53%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 identifies a distinct domain and its main capabilities but reads as a task list rather than an invocation trigger: it lacks an explicit 'when to use' clause and natural trigger variations users would say. It is concise and free of fluff, sitting just above the midpoint of the scale.

Suggestions

Add an explicit trigger clause such as 'Use when the user asks to compare catalysts, compute adsorption or Gibbs free energies, or normalize DFT results across calculations.'

Include natural synonyms users would actually say (DFT energies, adsorption energy, Gibbs free energy, catalyst screening/ranking) to improve trigger term coverage.

Make the capabilities more concrete, e.g. 'convert raw slab/adsorbate/gas energies into adsorption and free-energy tables with consistent reference states.'

Dimension	Reasoning	Score
Specificity	The description names the domain ('thermodynamic and free-energy post-processing') and three actions ('post-processing', 'result normalization', 'concise reporting standards'), but the actions are high-level labels rather than concrete operations, matching the 'names domain and 1-2 concrete actions' anchor rather than the more comprehensive anchor 4.	3 / 5
Completeness	The 'what' is clear, but there is no 'Use when...' clause or equivalent explicit trigger guidance — 'Use this skill for...' only describes tasks, not invocation conditions, which caps completeness at 3 per the judging guidelines. It does not reach anchor 4 because the 'when' is only weakly implied.	3 / 5
Trigger Term Quality	Terms like 'thermodynamic', 'free-energy', and 'catalyst comparison' are relevant natural keywords, but common user variations are absent (e.g. DFT, adsorption energy, Gibbs free energy, catalyst screening), matching the 'some relevant keywords but missing common variations or synonyms' anchor.	3 / 5
Distinctiveness Conflict Risk	The description carves out a clear niche (thermodynamic/free-energy post-processing for catalyst comparison) with mostly distinct triggers; minor overlap risk remains with generic 'reporting' or data-analysis skills, matching anchor 4 rather than the minimal-conflict anchor 5.	4 / 5
	Total	13 / 20 Passed

Validation

93%

Warnings & errors only

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

Criteria	Description	Result
metadata_version	'metadata.version' is missing	Warning

	Total	15 / 16 Passed

Repository: fernandezbaptiste/CatMaster
Path: skills/thermo-free-energy-and-reporting/SKILL.md
Commit: c87fc76

Reviewed: 2 days ago

Table of Contents

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