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.
# Env: base-agent
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
1---2name: mat-db-nist-janaf3description: Query the NIST Chemistry WebBook (which includes JANAF thermochemical tables) for standard experimental thermochemistry properties.4---56# mat-db-nist-janaf78## Goal9To 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.1011## Instructions1213### Step 1. Query Thermochemistry Data1415Use 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.1617```bash18# Env: base-agent19python .agents/skills/mat-db-nist-janaf/scripts/query_janaf.py <formula> <output_json>20```2122Parameters:23- `formula`: The chemical formula to query (e.g., `CH4`, `CO2`, `H2O`).24- `output_json`: Path to the output JSON file where results will be stored.2526## Constraints27- **Environments**: The scripts require the `base-agent` Conda environment.28- **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.29- **Isotopes**: By default, the script skips explicitly isotopically-labelled variants (unless it's the only match) to return the standard natural-abundance compound.3031## References32- 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](https://webbook.nist.gov)33- Chase, M.W., Jr., *NIST-JANAF Thermochemical Tables, Fourth Edition*, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951.3435---3637**Author:** Bowen Deng38**Contact:** [GitHub @learningmatter-mit](https://github.com/learningmatter-mit)
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