Agent skill

Literature To Calculation

by JCLiuGroup in JCLiuGroup/AI-Computational-Chemist

Extract concrete computational tasks from papers, supplementary information, peer-review files, reviewer comments, reports, or manuscript PDFs, and seed .research evidence artifacts such as…

Custom licenceAuto-check passedResearch & Science

Install Literature To Calculation

skills CLI
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill literature-to-calculation -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI
$ gh skill install JCLiuGroup/AI-Computational-Chemist literature-to-calculation --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/procedures/literature-to-calculation .claude/skills/literature-to-calculation && rm -rf skills-src

Use ~/.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/

Facts

Skill name
literature-to-calculation
GitHub stars
148
Used in
1 other repo
Token cost
~1.2k tokens
SKILL.md length
482 words
Files
2 (incl. references)
Skills in repo
21
Repo updated
First seen
Licence
Custom licence

At a glance

Extract concrete computational tasks from papers, supplementary information, peer-review files, reviewer comments, reports, or manuscript PDFs, and seed .research evidence artifacts such as…

  • Works in 8 steps: Source: title, document type,… → Claim or concern requiring computation,… → System: composition, structure/phase,… → …
  • Codex must turn document evidence into DFT
  • SKILL.md covers Extract, Reproduction vs. Exploration, Seed .research Evidence and Route, plus 1 more section
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Literature To Calculation is an agent skill from JCLiuGroup/AI-Computational-Chemist. Extract concrete computational tasks from papers, supplementary information, peer-review files, reviewer comments, reports, or manuscript PDFs, and seed .research evidence artifacts such as method-fingerprint, model-observable-decision, and triage-plan before routing to computational chemistry workflow or tool skills. Use when Codex must turn document evidence into DFT, quantum chemistry, MD, MLP, structure-preparation, or analysis work.

Its SKILL.md is about 1.2k tokens, which your agent loads only when the skill is triggered. The skill folder holds 2 other files, including reference files (for example `references/research-artifacts.md`).

It sits in Research & Science.

When your agent uses it

  • Codex must turn document evidence into DFT
  • Quantum chemistry
  • Structure-preparation

Example prompts

  • “/literature-to-calculation”

Workflow steps

8 steps, taken from the first numbered list in SKILL.md.

  1. Source: title, document type, DOI/arXiv/report ID if available, and exact page, section, table, or figure.
  2. Claim or concern requiring computation, quoted only briefly when needed and otherwise tightly paraphrased.
  3. System: composition, structure/phase, surface and termination, defects, adsorbates, charge, spin, temperature, pressure, solvent…
  4. Method: code/version, functional, basis or pseudopotentials, U values, dispersion, force field, k-mesh/cutoff, convergence criteria…
  5. Required inputs: structures, coordinates, tables, trajectories, prior outputs, model parameters, and whether each is actually provided.
  6. Expected outputs: energies, barriers, structures, charges, DOS/bands, phonons, spectra, trajectories, free energies, step diagrams, plots…
  7. Comparison target: the paper's value, a trend, a reviewer threshold, or an experimental observable, with units and sign convention.
  8. Missing items that block a true reproduction.

What it can do on your machine

Read from SKILL.md and the folder at commit e27b555. 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

    No scripts in the folder and no shell commands in SKILL.md.

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    No URLs in SKILL.md.

    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

Literature To Calculation loads about 1.2k tokens when it runs, and up to ~2.9k if it reads all its reference files. Until then it costs about 117 tokens; SKILL.md has 482 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~117
When it runs · the whole SKILL.md, loaded when a task matches
~1.2k
With references · SKILL.md plus every file in references/, read only if the agent opens them
~2.9k

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); files beside SKILL.md are not scanned.

SKILL.md

Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 482 words (~1,186 tokens).

“Use this before any calculation when the task originates from a document. The goal is a concrete, checkable calculation target and durable evidence, not a paper summary.”

— opening of SKILL.md by JCLiuGroup, Custom licence
name
literature-to-calculation

Read the full SKILL.md on GitHub

Files

SKILL.md and 1 other file (references) in procedures/literature-to-calculation of JCLiuGroup/AI-Computational-Chemist.

  • SKILL.md
  • references/research-artifacts.md

Open the folder on GitHubat commit e27b555

Used in 1 other repository

We found 1 copy of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.

Compare with similar skills

Literature To Calculation 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.

Literature To Calculation compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Literature To Calculation this skillJCLiuGroup/AI-Computational-Chemist1481 repos~1.2kAutomated safety check: PassCustom licence
Academic Paper Writing PipelineImbad0202/academic-research-skills51k—~16kAutomated safety check: PassCustom licence
Scientific Venue Templatesdavila7/claude-code-templates33k9 repos~5.1kAutomated safety check: NotesMIT
Horizontal-Vertical Deep ResearchKKKKhazix/khazix-skills21k—~2.1kAutomated safety check: PassMIT
Econ Writehanlulong/econ-writing-skill6512 repos~14kAutomated safety check: PassMIT
Math Modeling Competition WorkflowXiaoMaColtAI/math-modeling-skill1.9k—~1.2kAutomated safety check: PassNone

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Questions about Literature To Calculation

What does Literature To Calculation do?

Extract concrete computational tasks from papers, supplementary information, peer-review files, reviewer comments, reports, or manuscript PDFs, and seed .research evidence artifacts such as…. Literature To Calculation is an agent skill from JCLiuGroup/AI-Computational-Chemist.research evidence artifacts such as method-fingerprint, model-observable-decision, and triage-plan before routing to computational chemistry workflow or tool skills.

When should I use Literature To Calculation?

Literature To Calculation fits situations like: Codex must turn document evidence into DFT; quantum chemistry; structure-preparation.

How do I install Literature To Calculation in Claude Code?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill literature-to-calculation -a claude-code`. Or copy the skill folder (procedures/literature-to-calculation in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/literature-to-calculation in your project. Claude Code loads it when a task matches its description.

How do I install Literature To Calculation in Codex?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill literature-to-calculation -a codex`. Or copy the skill folder (procedures/literature-to-calculation in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/literature-to-calculation in your project. Codex loads it when a task matches its description.

Can I use Literature To Calculation 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 JCLiuGroup/AI-Computational-Chemist --skill literature-to-calculation -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/literature-to-calculation, .gemini/skills/literature-to-calculation, .github/skills/literature-to-calculation and .opencode/skills/literature-to-calculation in your project.

What does Literature To Calculation need to run?

SKILL.md names no scripts, command-line tools or credentials: Literature To Calculation is instructions for the agent only.

Does Literature To Calculation access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Literature To Calculation 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. Review the folder before installing.

What licence does Literature To Calculation use?

Literature To Calculation has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.

How many tokens does Literature To Calculation use?

About 1.2k tokens (SKILL.md is roughly 4.7k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 1.7k tokens, read only when the agent opens those files.

What are the alternatives to Literature To Calculation?

Skills that share tags, products or a category with Literature To Calculation: Academic Paper Writing Pipeline (Imbad0202/academic-research-skills, 51k stars), Scientific Venue Templates (davila7/claude-code-templates, 33k stars), Horizontal-Vertical Deep Research (KKKKhazix/khazix-skills, 21k stars) and Econ Write (hanlulong/econ-writing-skill, 651 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Literature To Calculation?

JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 148 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.

Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.