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pymatgen

Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.

75

1.13x
Quality

66%

Does it follow best practices?

Impact

95%

1.13x

Average score across 3 eval scenarios

SecuritybySnyk

Advisory

Suggest reviewing before use

Optimize this skill with Tessl

npx tessl skill review --optimize ./scientific-skills/pymatgen/SKILL.md
SKILL.md
Quality
Evals
Security

Quality

Discovery

82%

Based on the skill's description, can an agent find and select it at the right time? Clear, specific descriptions lead to better discovery.

This is a strong description with excellent domain-specific terminology and concrete capabilities that clearly define a computational materials science toolkit. Its main weakness is the lack of an explicit 'Use when...' clause, which would help Claude know precisely when to select this skill. The specificity and distinctiveness are excellent for a niche scientific domain.

Suggestions

Add an explicit 'Use when...' clause, e.g., 'Use when the user asks about crystal structures, materials properties, CIF/POSCAR files, phase diagrams, band structure calculations, or Materials Project queries.'

DimensionReasoningScore

Specificity

Lists multiple specific concrete capabilities: crystal structures with specific formats (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, and format conversion. These are concrete, identifiable actions and domains.

3 / 3

Completeness

The 'what' is well covered with specific capabilities, but there is no explicit 'Use when...' clause or equivalent trigger guidance. The 'when' is only implied by listing the domain. Per rubric guidelines, a missing 'Use when...' clause caps completeness at 2.

2 / 3

Trigger Term Quality

Includes strong natural keywords that users in computational materials science would use: 'CIF', 'POSCAR', 'phase diagrams', 'band structure', 'DOS', 'Materials Project', 'crystal structures', 'format conversion', 'computational materials science'. Good coverage of domain-specific terms.

3 / 3

Distinctiveness Conflict Risk

Highly distinctive niche in computational materials science with very specific trigger terms like CIF, POSCAR, band structure, DOS, and Materials Project. Unlikely to conflict with other skills given the specialized domain.

3 / 3

Total

11

/

12

Passed

Implementation

50%

Reviews the quality of instructions and guidance provided to agents. Good implementation is clear, handles edge cases, and produces reliable results.

The skill provides excellent actionable code examples covering a wide range of pymatgen capabilities, making it highly useful for concrete tasks. However, it is significantly too verbose — it tries to be a comprehensive reference document rather than a lean skill file, with substantial content that should be delegated to the referenced (but unprovided) bundle files. Workflow steps lack explicit validation checkpoints for multi-step computational processes.

Suggestions

Reduce the SKILL.md to ~150 lines by moving detailed code examples for each capability (sections 1-9) into the referenced reference files, keeping only the Quick Start and brief pointers in the main file.

Remove sections that explain things Claude already knows: 'When to Use This Skill' list, 'Overview' paragraph, 'Integration with Other Tools' list, 'Additional Resources' links, and generic best practices.

Add explicit validation/convergence checks within multi-step workflows (e.g., after relaxation: check OUTCAR for convergence before proceeding to static calculation).

Provide the referenced bundle files (references/*.md, scripts/*.py) so the progressive disclosure structure actually functions rather than being dead references.

DimensionReasoningScore

Conciseness

The skill is extremely verbose at ~400+ lines, explaining many concepts Claude already knows (what pymatgen is, what PDF-like format conversions are, listing integration tools without actionable detail). Sections like 'When to Use This Skill', 'Overview', 'Integration with Other Tools', and 'Additional Resources' add little value. Best practices are generic advice Claude would already follow. Much content could be cut or moved to reference files.

1 / 3

Actionability

The skill provides fully executable, copy-paste ready code examples throughout — structure creation, file conversion, phase diagrams, band structure analysis, VASP input generation, surface analysis, and Materials Project queries. Commands include specific imports, method calls, and parameter values.

3 / 3

Workflow Clarity

Multi-step workflows like band structure calculation and surface energy calculation are sequenced with numbered steps, but they lack explicit validation checkpoints. For example, the band structure workflow doesn't verify convergence between steps, and the surface energy workflow assumes calculations succeed without checking. The skill mentions 'check convergence' in best practices but doesn't embed validation into the actual workflow steps.

2 / 3

Progressive Disclosure

The skill references multiple reference files (core_classes.md, io_formats.md, analysis_modules.md, etc.) and scripts, which is good structure. However, no bundle files were provided, so these references are unverifiable. More critically, the SKILL.md itself is a monolithic wall containing extensive inline content that should be in those reference files — the main file tries to be both overview and comprehensive reference simultaneously.

2 / 3

Total

8

/

12

Passed

Validation

81%

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

Validation9 / 11 Passed

Validation for skill structure

CriteriaDescriptionResult

skill_md_line_count

SKILL.md is long (690 lines); consider splitting into references/ and linking

Warning

metadata_version

'metadata.version' is missing

Warning

Total

9

/

11

Passed

Repository
K-Dense-AI/claude-scientific-skills
Reviewed

Table of Contents

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