pymatgen

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

Quality

75%

Does it follow best practices?

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Adds up to 20 points to the overall score

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Securityby

Passed

No findings from the security scan

Fix and improve this skill with Tessl

tessl review fix ./backend/cli/skills/physics/pymatgen/SKILL.md

The canonical home for this skill is pymatgen in K-Dense-AI/scientific-agent-skills

Quality

Content

72%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 highly actionable with excellent progressive disclosure and real bundle files, but verbosity in overview/conventions sections and missing validation checkpoints in batch/destructive workflows hold back conciseness and workflow clarity.

Suggestions

Trim the Overview, Units and Conventions, and Best Practices sections to assume Claude's prior knowledge and save context budget.

Add explicit validation checkpoints to batch/destructive workflows (e.g., verify a relaxation converged before running the static step; confirm generated structures have no overlapping atoms).

Consolidate the largely common-knowledge Integration list or move it to a reference file.

Dimension	Reasoning	Score
Conciseness	Mostly efficient with dense executable code, but the Overview, Units and Conventions, and Best Practices sections restate common knowledge (what pymatgen is, that lengths are in Angstroms, generic advice) and could be trimmed.	3 / 5
Actionability	Extensive copy-paste-ready code and concrete commands (install, script invocations with flags) cover the common cases across all capabilities.	5 / 5
Workflow Clarity	Numbered multi-step workflows are present, but batch/destructive operations (batch VASP input generation, file writes) lack explicit validation checkpoints, capping workflow clarity at 3 per the guidelines.	3 / 5
Progressive Disclosure	Clear overview with well-signaled one-level-deep references to real files (core_classes.md, io_formats.md, analysis_modules.md, materials_project_api.md, transformations_workflows.md) and scripts, with content appropriately split and easy to navigate.	5 / 5
	Total	16 / 20 Passed

Description

77%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 specific and rich in natural trigger terms with strong distinctiveness, but lacks an explicit 'Use when...' trigger clause, capping completeness at 3.

Suggestions

Add an explicit 'Use when...' clause, e.g. 'Use when working with crystal structures, converting CIF/POSCAR files, or computing phase diagrams and band structures.'

Lead with concrete verb-based actions ('Create and convert crystal structures', 'Compute phase diagrams') rather than noun-phrase enumeration to sharpen specificity.

Dimension	Reasoning	Score
Specificity	Names the materials-science domain and several concrete capabilities (Crystal structures with CIF/POSCAR, phase diagrams, band structure, DOS, Materials Project integration, format conversion), with only minor coverage gaps.	4 / 5
Completeness	Has a clear 'what' but the 'when' is only weakly implied via 'for computational materials science' with no explicit 'Use when...' trigger clause, which caps completeness at 3 per the guidelines.	3 / 5
Trigger Term Quality	Comprehensive natural terms including file extensions users cite (CIF, POSCAR) and synonyms (band structure, DOS), matching the anchor for full coverage.	5 / 5
Distinctiveness Conflict Risk	A clear niche with distinct triggers (POSCAR, phase diagrams, Materials Project, DOS) makes overlap with other skills minimal.	5 / 5
	Total	17 / 20 Passed

Validation

75%

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 — 12 / 16 Passed

Validation for skill structure

Criteria	Description	Result
skill_md_line_count	SKILL.md is long (691 lines); consider splitting into references/ and linking	Warning
metadata_version	'metadata.version' is missing	Warning
frontmatter_unknown_keys	Unknown frontmatter key(s) found; consider removing or moving to metadata	Warning
referenced_paths_exist	Referenced path issues: 1 missing	Warning

	Total	12 / 16 Passed

Repository: synthetic-sciences/openscience
Path: backend/cli/skills/physics/pymatgen/SKILL.md
Commit: 5f2a37b

Reviewed: 5 days ago

Table of Contents

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