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mace-screening-and-relaxation

Use this skill for MACE-based rapid screening and relaxation loops before DFT, including candidate pruning and handoff criteria.

Quality

80%

Does it follow best practices?

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tessl review fix ./skills/mace-screening-and-relaxation/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.

The body is a tight, operationally specific guide: it names the two tools, their key parameters and behavioral constraints, validation-before-rerun checkpoints for batch dispatch, and a concrete output contract. Its only notable gap is the absence of an example invocation and an explicit shortlist decision rule, which keeps actionability and workflow clarity just below full marks.

DimensionReasoningScore

Conciseness

The body is lean and assumes domain competence — no explanation of what MACE, DFT, or ML potentials are; every line carries operational facts like "Both tools reject `output_root` inside `input_dir`". It matches anchor 5: every token earns its place.

5 / 5

Actionability

Concrete, tool-specific guidance throughout — named tools (`mace_relax_batch`, `mace_sp_batch`), parameters (`model`, `head`, `dispersion`, `relax_lattice`), and output artifacts (`batch_state_rel`, `batch_summary_rel`). It falls short of anchor 5 only in lacking an example invocation and an explicit shortlist decision rule.

4 / 5

Workflow Clarity

Quick Start gives a clear 4-step sequence, and validation checkpoints are present for the batch operation ("inspect those before deciding to rerun", "Use collected evidence, not launch success alone"), so the batch cap at 3 does not apply. It stays at anchor 4 because the keep/drop shortlist criterion is demanded in the Output Contract but never actually specified.

4 / 5

Progressive Disclosure

Under 50 lines with well-organized sections (Overview, Quick Start, Suggested tools, Workflow, Method-critical defaults, Output Contract, References) and no need for external reference files — the only cross-reference (`vasp-input-preparation`) points to another skill at one level of depth. Per the simple-skill guideline this matches anchor 5.

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 and clearly distinguishes its niche in the pre-DFT screening pipeline, but it names only abstract stage-level actions and lacks explicit user-side trigger phrases and common synonyms. The 'when' is implied through 'before DFT' rather than stated as a trigger condition.

Suggestions

Add an explicit trigger clause, e.g. 'Use when the user wants to pre-screen or pre-relax a batch of structures before spending DFT/VASP resources'.

Include natural synonyms and variations users would say, such as 'single-point calculations', 'geometry optimization/pre-relaxation', or 'ML potential (MACE) screening'.

Name the concrete operations or tools (e.g. batch relaxation vs. single-point energy ranking) instead of abstract stages like 'handoff criteria'.

DimensionReasoningScore

Specificity

Names the domain and several stage-level actions ("MACE-based rapid screening", "relaxation loops", "candidate pruning", "handoff criteria") but stops at abstract stage names — no tools, file types, or concrete operations are mentioned, matching anchor 3's 'not comprehensive' better than anchor 4.

3 / 5

Completeness

A clear 'what' is stated ("rapid screening and relaxation loops... candidate pruning and handoff criteria") and the opener "Use this skill for..." provides explicit trigger guidance, but the 'when' is only implied via "before DFT" with no user-side trigger phrase, matching anchor 4 ('when could be more explicit').

4 / 5

Trigger Term Quality

Relevant domain keywords are present ("MACE", "screening", "relaxation", "DFT") but common variations users would naturally say — 'single point', 'geometry optimization', 'pre-relaxation', 'machine-learned potential' — are missing, fitting anchor 3 rather than anchor 4's 'good keyword coverage'.

3 / 5

Distinctiveness Conflict Risk

"MACE-based", "before DFT", and "candidate pruning" carve a narrow niche in the simulation pipeline with distinct triggers; the only adjacent skill (VASP input preparation) is explicitly positioned as downstream, so conflict risk is minimal.

5 / 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

Path

skills/mace-screening-and-relaxation/SKILL.md

Reviewed

Table of Contents

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