Cantera Ignition Delay
K-Dense-AI/scientific-agent-skills
Runs Cantera constant-volume or constant-pressure ignition simulations and reports temperature-based ignition delay with mechanism provenance and checks.
Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen.
Install Mat Xrd Calculator
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculator --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/mat-xrd-calculator .claude/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.
Claude Code skills documentation · loads skills from .claude/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .claude/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$skill-installer install https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculatorType this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculator --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .agents/skills && cp -r skills-src/skills/mat-xrd-calculator .agents/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .agents/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculator --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/skills/mat-xrd-calculator .cursor/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .cursor/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gemini skills install https://github.com/learningmatter-mit/AtomisticSkills.git --path skills/mat-xrd-calculator--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculator --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/skills/mat-xrd-calculator .gemini/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.
Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .gemini/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculatorInstalls for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .github/skills && cp -r skills-src/skills/mat-xrd-calculator .github/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.
GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .github/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install learningmatter-mit/AtomisticSkills mat-xrd-calculator --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/skills/mat-xrd-calculator .opencode/skills/mat-xrd-calculator && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "mat-xrd-calculator" agent skill from https://github.com/learningmatter-mit/AtomisticSkills/tree/main/skills/mat-xrd-calculator into .opencode/skills/mat-xrd-calculator/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "mat-xrd-calculator", then confirm the skill loads.OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.
Facts
- Skill name
mat-xrd-calculator- GitHub stars
- 176
- Token cost
- ~599 tokens
- SKILL.md length
- 228 words
- Files
- 11 (incl. scripts)
- Skills in repo
- 129
- Repo updated
- First seen
- Licence
- MIT
At a glance
Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen.
- Works in 2 steps: _xrd.json: Contains $2\theta$ positions,… → _PV_xrd.png: A plot of the simulated XRD…
- Tasks that involve Physical and earth sciences
- SKILL.md covers Requirements, Usage, Output Files and Example, plus 1 more section
- Runs Python scripts from its folder
What it does
Mat Xrd Calculator is an agent skill from learningmatter-mit/AtomisticSkills. Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen.
Its SKILL.md is about 600 tokens, which your agent loads only when the skill is triggered. The skill folder holds 14 other files, including scripts (for example `examples/Li3PO4/Li3PO4_xrd.json`, `examples/LiFePO4/LiFePO4_xrd.json` and `examples/LiFePO4/README.md`).
It sits in Research & Science, covering Physical and earth sciences. The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.
When your agent uses it
- Tasks that involve Physical and earth sciences
Example prompts
- “/mat-xrd-calculator”
Requirements
- Python 3
Workflow steps
2 steps, taken from the first numbered list in SKILL.md.
- _xrd.json: Contains $2\theta$ positions, intensities, d-spacings, and (hkl) indices.
- _PV_xrd.png: A plot of the simulated XRD spectrum (Pseudo-Voigt model).
What it can do on your machine
Read from SKILL.md and the folder at commit 6257444. It shows what the files ask for, not the result of running them.
Tool permissions
Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.
From allowed-tools in the SKILL.md frontmatter.
Runs code
Ships 2 files in scripts/ (Python), which the agent can run.
From the folder's file list and the shell code blocks in SKILL.md.
Network
Links to these hosts (documentation or services it may open):
github.com
From URLs in SKILL.md, links to its own repository left out.
Credentials
Names no API keys, tokens, secrets or passwords.
From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.
Context cost
Mat Xrd Calculator loads about 599 tokens when it runs. Until then it costs about 24 tokens; SKILL.md has 228 words of instructions outside code blocks.
Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.
Safety
Auto-check passed
The automated check found no risky patterns in SKILL.md.
Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); the scripts in this folder are not scanned.
SKILL.md
The full file from learningmatter-mit/AtomisticSkills at commit 6257444, republished under its MIT licence (© learningmatter-mit). 228 words, ~599 tokens.
Download SKILL.mdSave it as
.claude/skills/mat-xrd-calculator/SKILL.md (or your agent's skills folder). This skill also uses 10 other files; get the full folder from GitHub.- name
- mat-xrd-calculator
- description
- Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen.
- metadata.category
- materials
- metadata.venv
- cpu
XRD Spectrum Calculation
This skill calculates the X-ray Diffraction (XRD) pattern of a crystal structure using pymatgen. It identifies diffraction peaks, their intensities, and associated (hkl) indices.
Requirements
- Environment:
cpu(commands run throughvenv/run cpu ...) pymatgenmatplotlib
Usage
The primary script for this skill is calculate_xrd.py. It takes a structure file as input and generates a JSON file with the diffraction data and a plot of the intensities versus $2\theta$.
Command Line Interface
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/calculate_xrd.py <structure_file> --output_dir <output_dir> --wavelength <wavelength>Arguments
structure: Path to the input structure file (e.g.,POSCAR,CIF).--output_dir: (Optional) Directory to save the results. Defaults to the current directory.--wavelength: (Optional) Radiation wavelength or source name (e.g.,CuKa,MoKa,CrKa). Defaults toCuKa($1.54184$ Å).--symprec: (Optional) Symmetry precision for identifying equivalent peaks. Defaults to0.1.
Output Files
<filename>_xrd.json: Contains $2\theta$ positions, intensities, d-spacings, and (hkl) indices.<filename>_PV_xrd.png: A plot of the simulated XRD spectrum (Pseudo-Voigt model).
Example
To calculate the XRD pattern for LiFePO4:
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/calculate_xrd.py \
${CLAUDE_SKILL_DIR}/examples/LiFePO4/LiFePO4.cif --output_dir xrd_LiFePO4Foundation Potential Recommendations
Since XRD is a purely geometric property of the crystal structure, it does not require a machine learning interatomic potential (MLIP) for the calculation itself. However, it is highly recommended to perform a structure relaxation using a high-quality MLIP (e.g., MACE, CHGNet) before calculating the XRD pattern to ensure the structure is at its energy minimum.
For recommendations on relaxation models, see the ml-foundation-potentials skill.
Author: Bowen Deng Contact: GitHub @learningmatter-mit
© learningmatter-mit, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file
Files
SKILL.md and 10 other files (scripts) in skills/mat-xrd-calculator of learningmatter-mit/AtomisticSkills.
- SKILL.md
- examples/Li3PO4/Li3PO4.cif
- examples/Li3PO4/Li3PO4_PV_xrd.png
- examples/Li3PO4/Li3PO4_xrd.json
- examples/LiFePO4/LiFePO4.cif
- examples/LiFePO4/LiFePO4_PV_xrd.png
- examples/LiFePO4/LiFePO4_xrd.json
- examples/LiFePO4/LiFePO4_xrd.png
- examples/LiFePO4/README.md
- scripts/calculate_xrd.py
- scripts/xrd_utils.py
Open the folder on GitHubat commit 6257444
Compare with similar skills
Mat Xrd Calculator next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Mat Xrd Calculator this skilllearningmatter-mit/AtomisticSkills | 176 | — | ~599 | Automated safety check: Pass | MIT | |
| Cantera Ignition DelayK-Dense-AI/scientific-agent-skills | 48k | 2 repos | ~2.2k | Automated safety check: Pass | MIT | |
| AstropyzLanqing/codex-claude-academic-skills | 4.6k | 14 repos | ~2.9k | Automated safety check: Pass | BSD-3-Clause | |
| PymatgenzLanqing/codex-claude-academic-skills | 4.6k | 12 repos | ~5k | Automated safety check: Pass | MIT | |
| Weathertrpc-group/trpc-agent-go | 1.8k | 9 repos | ~591 | Automated safety check: Pass | Apache-2.0 | |
| Pymol VisualizationChatMol/ChatMol | 372 | — | ~1.2k | Automated safety check: Pass | MIT |
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Write domain-authentic review articles that synthesize rather than stack.
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Related
Categories
Questions about Mat Xrd Calculator
What does Mat Xrd Calculator do?
Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen. Mat Xrd Calculator is an agent skill from learningmatter-mit/AtomisticSkills. Calculate the X-ray Diffraction (XRD) spectrum of a material using pymatgen.
When should I use Mat Xrd Calculator?
Mat Xrd Calculator fits situations like: tasks that involve Physical and earth sciences.
How do I install Mat Xrd Calculator in Claude Code?
Run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a claude-code`. Or copy the skill folder (skills/mat-xrd-calculator in learningmatter-mit/AtomisticSkills) into .claude/skills/mat-xrd-calculator in your project. Claude Code loads it when a task matches its description.
How do I install Mat Xrd Calculator in Codex?
Run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a codex`. Or copy the skill folder (skills/mat-xrd-calculator in learningmatter-mit/AtomisticSkills) into .agents/skills/mat-xrd-calculator in your project. Codex loads it when a task matches its description.
Can I use Mat Xrd Calculator in Cursor, Gemini CLI or GitHub Copilot?
Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-xrd-calculator -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/mat-xrd-calculator, .gemini/skills/mat-xrd-calculator, .github/skills/mat-xrd-calculator and .opencode/skills/mat-xrd-calculator in your project.
What does Mat Xrd Calculator need to run?
Going by SKILL.md and its folder, Mat Xrd Calculator needs Python for the scripts in its folder. Our summary lists: Python 3.
Does Mat Xrd Calculator access the network?
SKILL.md names 1 domain. As links in the text: github.com. This is read from the text; nothing was executed.
Is Mat Xrd Calculator safe to install?
Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.
What licence does Mat Xrd Calculator use?
Mat Xrd Calculator is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.
How many tokens does Mat Xrd Calculator use?
About 599 tokens (SKILL.md is roughly 2.4k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.
What are the alternatives to Mat Xrd Calculator?
Skills that share tags, products or a category with Mat Xrd Calculator: Cantera Ignition Delay (K-Dense-AI/scientific-agent-skills, 48k stars), Astropy (zLanqing/codex-claude-academic-skills, 4.6k stars), Pymatgen (zLanqing/codex-claude-academic-skills, 4.6k stars) and Weather (trpc-group/trpc-agent-go, 1.8k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Mat Xrd Calculator?
learningmatter-mit (a GitHub organization) maintains it in learningmatter-mit/AtomisticSkills, which has 176 GitHub stars. The repository holds 129 skills in this directory. The repository was last updated on October 7, 2026.
Source: learningmatter-mit/AtomisticSkills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.