pymatgen
Analyze Materials with Pymatgen
Materials workflows often require complex structure, thermodynamic, and electronic analysis. This skill provides pymatgen guidance, reusable workflows, and focused scripts for common tasks.
Install with my Agent
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Review the Skillstore skill "pymatgen" from https://skillstore.io/skills/davila7-pymatgen.md and its manifest at https://skillstore.io/api/skills/davila7-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 CIF with symmetry and nearest-neighbor checks.
Expected outcome:
A structured report covering formula, cell metrics, density, space group, equivalent sites, coordination counts, and geometry warnings.
Using "pymatgen". Convert a directory of POSCAR files to CIF while preserving originals.
Expected outcome:
- A conversion summary with destination paths and detected formulas.
- A clear list of files that failed parsing or conversion.
- The original POSCAR files remain unchanged.
Using "pymatgen". Assess one composition within a ternary Materials Project phase diagram.
Expected outcome:
A phase-stability summary describing hull position, likely decomposition products, stable competing phases, and data-source limitations.
Security Audit
SafeAll 138 static findings are false positives caused by documentation syntax, placeholder credentials, expected local exports, and legitimate Materials Project integration. The scripts perform declared file operations and use MP_API_KEY only with MPRester. No prompt injection, credential exfiltration, unsafe command execution, or hidden modification was found.
Risk Factors
⚡ Contains scripts (6)
📁 Filesystem access (8)
🔑 Env variables (16)
🌐 Network access (7)
⚙️ External commands (50)
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APA citation
davila7. (2026). pymatgen security audit report (audit version 10) [Author version unspecified]. Skillstore. https://skillstore.io/skills/davila7-pymatgen/audits/10BibTeX citation
@techreport{davila7-davila7-pymatgen-2026,
author = {davila7},
title = {pymatgen security audit report (audit version 10)},
institution = {Skillstore},
year = {2026},
number = {10},
url = {https://skillstore.io/skills/davila7-pymatgen/audits/10},
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 10)"
version: "unspecified"
type: report
authors:
- name: "davila7"
date-released: "2026-07-23"
url: "https://skillstore.io/skills/davila7-pymatgen/audits/10"
identifiers:
- type: other
value: "skillstore:davila7-pymatgen:audit:10"
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
Compare Phase Stability
Build a chemical-system phase diagram and review stable phases, decomposition products, and energy above hull.
Normalize Structure Collections
Convert mixed structure files into a consistent format and inspect symmetry, composition, and coordination.
Prepare Simulation Inputs
Generate organized VASP input sets for relaxation, static, and band-structure stages.
Try These Prompts
Analyze [structure file]. Report composition, lattice parameters, density, space group, and suspicious site geometry. Do not modify the source file.
Convert [input files] to [target format] in [output directory]. Preserve the originals and summarize successes, failures, and detected formulas.
Build a [chemical system] phase diagram using Materials Project data. Analyze [composition] and explain stability, decomposition products, and relevant assumptions.
Design a high-throughput workflow for [materials objective]. Include transformations, input generation, provenance, validation checks, failure handling, and output organization.
Best Practices
- Keep source structures unchanged and write generated files to a dedicated output directory.
- Validate symmetry, units, convergence, and physical assumptions before using results in research decisions.
- Store API keys in environment variables and never place real credentials in prompts or shared files.
Avoid
- Do not overwrite irreplaceable structure files during conversion or transformation.
- Do not treat generated input sets as validated calculations without checking convergence settings.
- Do not publish Materials Project results without recording query filters, versions, and retrieval context.
Frequently Asked Questions
Which structure formats are supported?
Is a Materials Project API key required?
Does this skill run VASP or other simulation engines?
Can the skill work offline?
Will the bundled scripts modify input files?
Which pymatgen versions are expected?
Developer Details
Author
davila7License
MIT
Skillstore revision
r2
Version notice
The author did not declare a version.
Ref
c43861a65bb95efcae259cd161c9d6f4dc7eec6f
Maintenance freshness
7/24/2026
Usage
6 downloads · 225 views