| name | mat-db-nist-janaf |
| description | Query the NIST Chemistry WebBook (which includes JANAF thermochemical tables) for standard experimental thermochemistry properties. |
| category | materials |
mat-db-nist-janaf
Goal
To query experimental temperature-dependent thermodynamic properties and standard states (e.g. Standard Enthalpy of Formation $\Delta_f H^\circ_{298}$, Standard Entropy $S^\circ_{298}$, and $C_p$) from the NIST Chemistry WebBook and JANAF tables for benchmarking against DFT/MLIP calculations.
Instructions
Step 1. Query Thermochemistry Data
Use the query_janaf.py script to fetch thermodynamic data for a given chemical formula. The script automatically searches the WebBook for the closest matching standard element or compound and parses the HTML tables to extract the gas-phase or condensed-phase standard thermochemistry values.
python .agents/skills/mat-db-nist-janaf/scripts/query_janaf.py <formula> <output_json>
Parameters:
formula: The chemical formula to query (e.g., CH4, CO2, H2O).output_json: Path to the output JSON file where results will be stored.
Constraints
- Environments: The scripts require the
base-agent Conda environment.
- Scraping Dependability: This script utilizes HTML scraping (
beautifulsoup4). If the NIST WebBook layout changes in the future, the table selectors may need to be updated.
- Isotopes: By default, the script skips explicitly isotopically-labelled variants (unless it's the only match) to return the standard natural-abundance compound.
References
- Linstrom, P.J. and Mallard, W.G., Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD. URL
- Chase, M.W., Jr., NIST-JANAF Thermochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951.
Author: Bowen Deng
Contact: GitHub @learningmatter-mit
