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mat-db-nist-janaf

Retrieve NIST JANAF thermochemical data for a chemical formula into JSON.

144|21|Updated Jan 8, 2026
Search Tags:#benchmarking#web scraping#nist#thermochemistry#janaf#df t#mlip validation
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-db-nist-janaf
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-db-nist-janaf
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-db-nist-janaf
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-db-nist-janaf

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires requests, beautifulsoup4, argparse, json, and includes scripts (resource) components.

What problem does it solve?

You need reliable, temperature-dependent experimental thermochemistry values (standard enthalpy, entropy, heat capacity, etc.) from authoritative sources to benchmark DFT and MLIP predictions without manual table lookup.

Core Features & Use Cases

  • NIST WebBook + JANAF querying: Finds the best match for a chemical formula and retrieves standard thermochemistry values.
  • Structured JSON output for workflows: Produces machine-readable JSON including the matched compound ID, compound name, and extracted quantities/units.
  • Benchmarking use case: Compare DFT/MLIP computed $\Delta_f H^\circ_{298}$, $S^\circ_{298}$, and $C_p$ against experimental JANAF data for model validation.

Quick Start

Ask your agent to query the NIST JANAF thermochemistry for CH4 into methane_thermo.json.

Frequently Asked Questions about mat-db-nist-janaf

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I get JANAF thermochemistry data from NIST for DFT benchmarking?▼

You can retrieve JANAF thermochemistry data from the NIST Chemistry WebBook by running the query_janaf.py script with a chemical formula to scrape standard thermodynamic quantities and output them as a structured JSON file.

Can I automate pulling NIST WebBook heat capacity and entropy tables into JSON?▼

Yes, you can automate pulling NIST WebBook tables by executing the provided script, which uses requests and beautifulsoup4 to parse HTML tables for heat capacity and entropy data and exports a machine-readable JSON artifact.

Does this NIST JANAF scraper require manual web scraping setup?▼

No manual scraping setup is needed beyond installing the requests and beautifulsoup4 dependencies; you simply provide a chemical formula input to the script to automatically fetch and parse the JANAF thermochemical tables.

What specific thermodynamic quantities can I benchmark using NIST JANAF data?▼

You can benchmark formation enthalpy, standard entropy, and heat capacity values extracted from JANAF tables against your DFT or MLIP predictions for atomistic model validation.

Why use JANAF thermochemical tables for MLIP validation instead of other data sources?▼

JANAF thermochemical tables provide authoritative, temperature-dependent experimental standard thermodynamic quantities from the NIST Chemistry WebBook, making them reliable references for validating atomistic modeling predictions.

What are the limitations of scraping NIST JANAF data for thermochemistry benchmarking?▼

The scraping approach relies on the HTML table structure of the NIST Chemistry WebBook remaining consistent, and retrieval is limited to chemical formulas available in the JANAF thermochemical tables.

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