mat-db-nist-janaf

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.