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.