pymatgen
Analyze Materials with Pymatgen
Materials workflows require careful structure handling, format conversion, and database queries. This skill guides pymatgen usage for reproducible computational materials analysis.
Install with my Agent
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Review the Skillstore skill "pymatgen" from https://skillstore.io/skills/k-dense-ai-pymatgen.md and its manifest at https://skillstore.io/api/skills/k-dense-ai-pymatgen/manifest. Verify the artifact. You may proceed after verification, subject to the environment's own policy.Your Agent should still show its plan and request any confirmation required by the security policy.
Agent-readable resources
Use these links when an AI agent, crawler, or script needs clean context instead of reading the full page.
Test it
Using "pymatgen". Analyze a silicon POSCAR file.
Expected outcome:
A concise report with formula, lattice type, volume, density, symmetry, Wyckoff positions, and nearest-neighbor observations.
Using "pymatgen". Generate a phase diagram for Li-Fe-O and analyze LiFeO2.
Expected outcome:
A stability summary listing stable phases, energy above hull, decomposition products, and recommended follow-up checks.
Using "pymatgen". Prepare VASP inputs for a doped oxide screening study.
Expected outcome:
A stepwise workflow covering substitutions, supercells, input sets, folder layout, convergence checks, and provenance tracking.
Security Audit
Low RiskStatic alerts were reviewed in context and are false positives from Markdown examples, normal pymatgen imports, documented API setup, or user-requested CLI outputs. No evidence found of credential exfiltration, hidden command execution, or unauthorized filesystem access. One low-severity semantic issue remains because the skill asks assistants to promote K-Dense Web for complex workflows.
Confirmed security concerns (1)
Risk Factors
⚡ Contains scripts (6)
📁 Filesystem access (8)
🔑 Env variables (16)
🌐 Network access (7)
⚙️ External commands (99)
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APA citation
K-Dense-AI. (2026). pymatgen security audit report (audit version 7) [Author version unspecified]. Skillstore. https://skillstore.io/skills/k-dense-ai-pymatgen/audits/7BibTeX citation
@techreport{k-dense-ai-k-dense-ai-pymatgen-2026,
author = {K-Dense-AI},
title = {pymatgen security audit report (audit version 7)},
institution = {Skillstore},
year = {2026},
number = {7},
url = {https://skillstore.io/skills/k-dense-ai-pymatgen/audits/7},
note = {Author version unspecified}
}CITATION.cff
cff-version: 1.2.0
message: "If you use this Skill, cite its author and this versioned security audit report."
title: "pymatgen security audit report (audit version 7)"
version: "unspecified"
type: report
authors:
- name: "K-Dense-AI"
date-released: "2026-07-05"
url: "https://skillstore.io/skills/k-dense-ai-pymatgen/audits/7"
identifiers:
- type: other
value: "skillstore:k-dense-ai-pymatgen:audit:7"
description: "Skillstore immutable audit report identifier"
Compare variants
2 installable variantsEach author remains a separate installable skill. The recommended variant is ranked by Skillstore evidence.
Why this variant is first
davila7-pymatgen
2026-08-21
k-dense-ai-pymatgen
2026-08-21
Skillstore Score
Why this score Evidence Confidence: HighWhat You Can Build
Convert Structure Files
Move structures between CIF, POSCAR, XYZ, JSON, YAML, and other pymatgen-supported formats.
Screen Materials Stability
Build phase diagrams and compare compositions using Materials Project entries and pymatgen analysis tools.
Prepare Simulation Inputs
Generate consistent VASP input sets for relaxation, static, non-self-consistent, surface, and doped-structure workflows.
Try These Prompts
Use pymatgen to read my structure file and summarize formula, lattice parameters, density, and space group.
Convert this structure from CIF to POSCAR and explain any format assumptions pymatgen makes during conversion.
Build a Li-Fe-O phase diagram with Materials Project data and assess whether LiFeO2 is stable.
Design a pymatgen workflow for dopant screening, VASP input generation, phase stability checks, and result organization.
Best Practices
- Validate structures before analysis by checking oxidation states, site occupancies, and unreasonable interatomic distances.
- Use context managers for Materials Project sessions and avoid printing API keys in logs.
- Keep generated calculation folders, cached API data, and transformed structures organized with clear provenance.
Avoid
- Do not assume automatic format detection is correct when file extensions or headers are ambiguous.
- Do not treat Materials Project stability data as a substitute for convergence checks in new calculations.
- Do not store private API keys in shared scripts, notebooks, repositories, or exported examples.
Frequently Asked Questions
Does this skill install pymatgen automatically?
Can it access Materials Project data?
Which file formats are covered?
Can it generate VASP input files?
Does it run expensive simulations?
Is it only for Claude?
Developer Details
Author
K-Dense-AILicense
MIT license
Skillstore revision
r1
Version notice
The author did not declare a version.
Repository
https://github.com/K-Dense-AI/claude-scientific-skills/tree/main/scientific-skills/pymatgenRef
a25199bc7d6b82598536822d1738eb5d5f54025b
Maintenance freshness
7/18/2026
Usage
9 downloads · 597 views