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pymatgen

Analyzes, validates, converts, and transforms materials structures and computed materials data with pymatgen. Use for local phase diagrams, symmetry sensitivity, electronic-structure I/O, and bounded Materials Project queries.

73

Quality

92%

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SKILL.md
Quality
Evals
Security

Quality

Content

92%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.

Excellent body content: executable code and CLI examples for every major workflow, an explicit validated 12-step checklist, and a clean one-level reference split. The only improvement area is trimming time-sensitive version and operational detail (snapshot pins, mp-api transport behavior) into the references or a dedicated section.

Suggestions

Move the pinned-version snapshot details and the mp-api retry/heartbeat/byte-cap operational notes into references/materials_project_api.md or a compact "Version pins" block, keeping only the install commands and the date-based-version caveat in the body.

Tighten the license and citation sections into short pointers with the full text in a reference file.

DimensionReasoningScore

Conciseness

The body is dense procedural guidance — commands, code, and non-obvious domain constraints — with almost no explanation of concepts Claude already knows, fitting the efficient-with-minor-trim anchor. It is not a 5 because the "Verified snapshot (2026-09-30)" version list and long mp-api operational paragraph (retries, heartbeats, byte caps) carry time-sensitive detail that could be tightened or moved to a reference.

4 / 5

Actionability

Fully executable, copy-paste-ready guidance throughout: convenience-import Python for core objects, CifParser with warning capture, SpacegroupAnalyzer with tolerance units, the full strict JSON entries schema plus phase-diagram CLI, Vasprun/QCInput blocks, MPRester usage, and concrete CLI invocations for all eight bundled scripts. It is not a 4 because no key detail is missing for the covered common cases.

5 / 5

Workflow Clarity

The 12-step "Required workflow" checklist explicitly sequences validation before analysis (step 6), round-trip checks after conversion (step 9), and disclosure before the explicit network execution step (step 11); the CLI sections reinforce this with plan-first conversion (io_conversion_plan.py) and dry-run-default MP queries gated behind --execute. Error-handling feedback ("inspect every parser warning... do not silently accept fixes", "If validation fails"-style acknowledgement flags) is present, matching the top anchor; there are no validation gaps to cap it at 3.

5 / 5

Progressive Disclosure

The body is a clear overview with well-signaled, one-level-deep references: each of the five references is linked at its point of use ("See [core classes](references/core_classes.md)", etc.) and repeated in a References section, all referenced files and scripts exist in the bundle, and the reference files themselves contain only external URLs rather than chained file references. Deep API detail is appropriately split into the per-topic reference files, so navigation is easy with no monolithic inlining.

5 / 5

Total

19

/

20

Passed

Description

87%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 strong description: explicit what and when, third-person voice, concrete domain actions, and distinct niche triggers. The only weakness is that the trigger set could include the everyday file-format and task synonyms (CIF, POSCAR, band structure, crystal structure) that pymatgen users naturally mention.

Suggestions

Add common natural synonyms users would say, e.g. "Use for CIF/POSCAR parsing, crystal structures, phase diagrams, symmetry (space group) assignment, band structures/DOS, and bounded Materials Project queries."

Mention molecules alongside structures in the what-clause so non-periodic work is not discoverable only from the body.

DimensionReasoningScore

Specificity

"Analyzes, validates, converts, and transforms materials structures and computed materials data with pymatgen" lists several specific actions tied to a concrete domain, matching the anchor for several specific actions with minor gaps. It is not a 5 because the verbs are somewhat generic and the what-clause omits coverage the body actually provides (molecules, symmetry assignment, band structures/DOS parsing).

4 / 5

Completeness

It clearly answers what ("Analyzes, validates, converts, and transforms materials structures and computed materials data") and when, with an explicit "Use for..." trigger clause listing concrete use cases — matching the anchor that explicitly answers both with concrete trigger phrases. Not lower: nothing is missing; not applicable above since 5 is the top.

5 / 5

Trigger Term Quality

"Use for local phase diagrams, symmetry sensitivity, electronic-structure I/O, and bounded Materials Project queries" plus the natural keyword "pymatgen" give good keyword coverage users would actually say. A few natural terms are missing: CIF, POSCAR, crystal structure, band structure, space group — so it fits the good-coverage-with-gaps anchor rather than the comprehensive one.

4 / 5

Distinctiveness Conflict Risk

"pymatgen", "symmetry sensitivity", and "bounded Materials Project queries" carve a clear niche with distinct triggers and minimal overlap risk with other skills. A neighboring computational-chemistry skill could share "electronic-structure I/O", but the pymatgen/Materials Project anchors keep conflict minimal, matching the clear-niche anchor.

5 / 5

Total

18

/

20

Passed

Validation

100%

Checks the skill against the spec for correct structure and formatting. All validation checks must pass before discovery and implementation can be scored.

Validation — 16 / 16 Passed

Validation for skill structure

No warnings or errors.

Repository

K-Dense-AI/scientific-agent-skills

Path

skills/pymatgen/SKILL.md

Reviewed

Table of Contents

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