DFT Agent - Validation and Benchmarking of DFT with Literature Databases

[SuixiongTay]

Task Overview

• Compare computed results against reference values, quantify errors, and generate validation plots.
• Produce summary reports tracking accuracy trends across adsorbates, adsorbents, XC-functionals, k-point meshes, and pseudopotentials.

To Dos:

• Benchmark our computed adsorption energy calculation(s) with at least 5 computational (MaterialsProject, CatalystPropertyDatabase, Catalysis-Hub) or experimental (NIST) databases.
• Compute metrics for the calculated adsorption energy and highlight results for each adsorbate-surface pair.
• Identify outliers and flag tolerances that exceed the specific thresholds.

[SuixiongTay]

Fixed the querying of adsorption energies to first search our database in data/raw_data.

Prompt: Create a complete summarized table of adsorption energies for hydrogen on Pt surfaces.

[SuixiongTay]

Useful references:

• https://cmrdb.fysik.dtu.dk/adsorption/
• Error estimates for density-functional theory predictions of surface energy and work function
• https://pages.nist.gov/jarvis_leaderboard/AI/SinglePropertyPrediction/dft_3d_chipsff_surf_en/