pymatgen

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

1.13x

Quality

70%

Does it follow best practices?

Impact

95%

1.13x

Average score across 3 eval scenarios

Securityby

Advisory

Suggest reviewing before use

Optimize this skill with Tessl

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

Evaluation results

91%

10%

Crystal Structure Analysis and Database Preparation

Structure analysis scripts and format conversion

Criteria

Without context

With context

structure_analyzer script used

50%

symmetry flag used

100%

neighbors flag used

100%

structure_converter script used

50%

70%

from_file() usage

100%

to() usage

100%

as_dict() serialization

100%

from_dict() deserialization

100%

CrystalNN for coordination

100%

SpacegroupAnalyzer used

100%

Serialized JSON files present

100%

96%

Computational Doping Study: VASP Input Generation

VASP workflow setup and transformation history tracking

Criteria

Without context

With context

uv pip install

100%

TransformedStructure used

100%

append_transformation used

100%

Transformation history saved

100%

MPRelaxSet for relaxation

100%

MPRelaxSet in band structure workflow

100%

MPStaticSet in workflow

100%

MPNonSCFSet in workflow

100%

3-step sequence order

58%

66%

write_input() called

100%

99%

14%

Semiconductor Materials Screening in the Li-Fe-O System

Materials Project API usage and phase diagram generation

Criteria

Without context

With context

Correct MPRester import

100%

Context manager usage

100%

API key from environment variable

100%

get_entries_in_chemsys used

100%

PhaseDiagram construction

100%

Results cached to JSON

100%

Batch query usage

100%

87%

phase_diagram_generator.py script used

100%

API key in README only as env var

100%

Repository: K-Dense-AI/claude-scientific-skills
Commit: b58ad7e

Evaluated: 27 days ago
Agent: Claude Code
Model: Claude Sonnet 4.6

Table of Contents

Crystal Structure Analysis and Database Preparation Computational Doping Study: VASP Input Generation Semiconductor Materials Screening in the Li-Fe-O System

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