pymatgen SKILL.md skillA
pymatgen from jaechang-hits/sciagent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jaechang-hits/sciagent-skills/pymatgen@git:20260428.81ea2d2Pins git:20260428.81ea2d2 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jaechang-hits/sciagent-skills
- Path
skills/scientific-computing/pymatgen/SKILL.md- Versions recorded
- 2
- Latest version
- git:20260428.81ea2d2, committed Apr 28, 2026
- First version recorded
- Feb 18, 2026
- Size
- 15,674 bytes
- Repository stars
- 381
- License
- a license file GitHub does not identify
Python Materials Genomics library for structure analysis, thermodynamics, and electronic properties. Parse/create crystal structures (CIF, POSCAR), query Materials Project for DFT-computed properties, analyze phase and Pourbaix diagrams, compute XRD patterns, generate DFT inputs for VASP, Quantum ESPRESSO, CP2K. Alternatives: ASE (MD/geometry), AFLOW (high-throughput), OVITO (visualization).
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# pymatgen ## Overview pymatgen is the standard Python library for materials science computation. Its core data model — `Structure` (periodic crystalline materials) and `Molecule` (non-periodic) — provides a unified representation for input/output across 30+ file formats (CIF, POSCAR/CONTCAR, XYZ, PDB, Gaussian, VASP). The library integrates with the Materials Project REST API (`mp_api`) to retrieve 150,000+ DFT-computed structures with band gaps, formation energies, and elastic constants. pymatgen is the foundation of the atomate2 and Custodian workflow frameworks for high-throughput DFT. ## When to Use - Parsing and converting crystal structure files between CIF, POSCAR, XYZ, and other formats - Querying the Materials Project API for computed band gaps, formation energies, and stability data - Constructing and analyzing phase diagrams and Pourbaix diagrams for thermodynamic stability - Generating VASP, Quantum ESPRESSO, or CP2K input files from structure objects - Computing X-ray diffraction (XRD) and neutron diffraction patterns for comparison with experiment - Analyzing symmetry, space groups, and Wyckoff positions of crystal structures …
Read the whole file at its exact version.
How to install
mdr add jaechang-hits/sciagent-skills/pymatgen@sha256:be2596b28f97a716The line at the top of this page pins the label git:20260428.81ea2d2, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_7c5cdm3jm3im525j)
1 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 2 versions of this file, between Feb 18, 2026 and Apr 28, 2026, about one every 69 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260428.81ea2d2 latest | 2026-04-28 | 81ea2d2 | 15,674 B | A | view · diff |
| git:20260218.8df1694 | 2026-02-18 | 8df1694 | 15,821 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (15674 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jaechang-hits/sciagent-skills · 381 stars · license a license file GitHub does not identify · pushed 2026-10-16 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_7c5cdm3jm3im525j GET https://markdownregistry.com/api/v1/resolve?ref=jaechang-hits/sciagent-skills/pymatgen GET https://markdownregistry.com/api/v1/blob/be2596b28f97a716d8c043f4619e0105c165e736dd6cefb8c68b24dbb015f75c
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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