{ "benchmark": "dft_crosscheck_tier1", "originator": "FluxMateria", "generated_utc": "2026-05-08T15:57:10Z", "scope": "Head-to-head: FluxMateria vs first-principles DFT (PBE plane-wave) on a fixed canonical material set, with experimental cross-reference.", "tier": 1, "tier_description": "Tier 1: experimental-lattice SCF (no relaxation), 200 eV plane-wave cutoff, 6^3 k-points (6x6x4 hexagonal). Comparison covers lattice, band gap, and magnetic moment (Fe / Ni).", "sources": { "experimental_lattice_and_gap": "Madelung 2004 (Springer); CRC Handbook 95th ed. (2014)", "dft_package": "GPAW (plane-wave PBE)" }, "n_materials": 15, "headline": { "lattice_a_A": { "engine_vs_experiment": { "n": 15, "mape_pct": 0.19, "median_pct": 0.11, "max_pct": 1.07 }, "dft_vs_experiment": { "n": 15, "mape_pct": 0.0, "median_pct": 0.0, "max_pct": 0.0 } }, "band_gap_eV": { "engine_vs_experiment": { "n": 10, "mape_pct": 8.12, "median_pct": 1.21, "max_pct": 33.35 }, "dft_vs_experiment": { "n": 10, "mape_pct": 37.53, "median_pct": 36.52, "max_pct": 72.36 } }, "magnetic_moment_uB": { "engine_vs_experiment": { "n": 2, "mape_pct": 3.64, "median_pct": 3.64, "max_pct": 5.35 }, "dft_vs_experiment": { "n": 2, "mape_pct": 8.86, "median_pct": 8.86, "max_pct": 16.77 } } }, "aggregate": { "lattice_a_A": { "engine_vs_experiment": { "n": 15, "mape_pct": 0.19, "median_pct": 0.11 }, "dft_vs_experiment": { "n": 15, "mape_pct": 0.0, "median_pct": 0.0 }, "engine_vs_dft": { "n": 15, "mape_pct": 0.19, "median_pct": 0.11 } }, "band_gap_eV": { "engine_vs_experiment": { "n": 10, "mape_pct": 8.12, "median_pct": 1.21 }, "dft_vs_experiment": { "n": 10, "mape_pct": 37.53, "median_pct": 36.52 }, "engine_vs_dft": { "n": 11, "mape_pct": 96.1, "median_pct": 70.36 } }, "magnetic_moment_uB": { "engine_vs_experiment": { "n": 2, "mape_pct": 3.64, "median_pct": 3.64 }, "dft_vs_experiment": { "n": 2, "mape_pct": 8.86, "median_pct": 8.86 }, "engine_vs_dft": { "n": 2, "mape_pct": 6.34, "median_pct": 6.34 } } }, "results": [ { "material_id": "Si-diamond", "formula": "Si", "family": "Group IV", "structure": "diamond", "exp_a_A": 5.431, "flux_a_A": 5.4307272611210005, "dft_a_A": 5.430999999999999, "flux_a_err_pct": -0.01, "dft_a_err_pct": -0.0, "exp_Eg_eV": 1.12, "flux_Eg_eV": 1.1185127271756865, "dft_Eg_eV": 0.9154775007353502, "flux_Eg_err_pct": -0.1, "dft_Eg_err_pct": -18.3, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "Ge-diamond", "formula": "Ge", "family": "Group IV", "structure": "diamond", "exp_a_A": 5.658, "flux_a_A": 5.65467862498392, "dft_a_A": 5.658, "flux_a_err_pct": -0.06, "dft_a_err_pct": 0.0, "exp_Eg_eV": 0.66, "flux_Eg_eV": 0.6592116038569524, "dft_Eg_eV": 0.4272265411503273, "flux_Eg_err_pct": -0.1, "dft_Eg_err_pct": -35.3, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "GaAs-zb", "formula": "GaAs", "family": "III-V", "structure": "zincblende", "exp_a_A": 5.653, "flux_a_A": 5.647030221045768, "dft_a_A": 5.653, "flux_a_err_pct": -0.11, "dft_a_err_pct": 0.0, "exp_Eg_eV": 1.43, "flux_Eg_eV": 1.4310559990976195, "dft_Eg_eV": 1.2161756333801987, "flux_Eg_err_pct": 0.1, "dft_Eg_err_pct": -15.0, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "GaN-wz", "formula": "GaN", "family": "III-V", "structure": "wurtzite", "exp_a_A": 3.189, "flux_a_A": 3.183287249348869, "dft_a_A": 3.189, "flux_a_err_pct": -0.18, "dft_a_err_pct": 0.0, "exp_Eg_eV": 3.4, "flux_Eg_eV": 3.437990533121024, "dft_Eg_eV": 1.8262907066905516, "flux_Eg_err_pct": 1.1, "dft_Eg_err_pct": -46.3, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "ZnO-wz", "formula": "ZnO", "family": "II-VI", "structure": "wurtzite", "exp_a_A": 3.249, "flux_a_A": 3.230256623192851, "dft_a_A": 3.249, "flux_a_err_pct": -0.58, "dft_a_err_pct": 0.0, "exp_Eg_eV": 3.37, "flux_Eg_eV": 3.396833597306683, "dft_Eg_eV": 0.931566006075955, "flux_Eg_err_pct": 0.8, "dft_Eg_err_pct": -72.4, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "MgO-rs", "formula": "MgO", "family": "oxide", "structure": "rocksalt", "exp_a_A": 4.211, "flux_a_A": 4.208229280153205, "dft_a_A": 4.210999999999999, "flux_a_err_pct": -0.07, "dft_a_err_pct": -0.0, "exp_Eg_eV": 7.83, "flux_Eg_eV": 5.744437719675314, "dft_Eg_eV": 3.129823560163656, "flux_Eg_err_pct": -26.6, "dft_Eg_err_pct": -60.0, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "TiO2-rutile", "formula": "TiO2", "family": "oxide", "structure": "rutile", "exp_a_A": 4.594, "flux_a_A": 4.544853229924142, "dft_a_A": 4.594, "flux_a_err_pct": -1.07, "dft_a_err_pct": 0.0, "exp_Eg_eV": 3.05, "flux_Eg_eV": 3.3884934639068414, "dft_Eg_eV": 1.7778040624436038, "flux_Eg_err_pct": 11.1, "dft_Eg_err_pct": -41.7, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "NaCl-rs", "formula": "NaCl", "family": "ionic", "structure": "rocksalt", "exp_a_A": 5.64, "flux_a_A": 5.629879489949124, "dft_a_A": 5.64, "flux_a_err_pct": -0.18, "dft_a_err_pct": 0.0, "exp_Eg_eV": 8.6, "flux_Eg_eV": 9.168681315653194, "dft_Eg_eV": 5.3818018771846585, "flux_Eg_err_pct": 6.6, "dft_Eg_err_pct": -37.4, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "Al-fcc", "formula": "Al", "family": "metal", "structure": "fcc", "exp_a_A": 4.046, "flux_a_A": 4.048635567061431, "dft_a_A": 4.045999999999999, "flux_a_err_pct": 0.07, "dft_a_err_pct": -0.0, "exp_Eg_eV": 0.0, 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"formula": "Ni", "family": "magnetic-metal", "structure": "fcc", "exp_a_A": 3.524, "flux_a_A": 3.5205006679097477, "dft_a_A": 3.5239999999999996, "flux_a_err_pct": -0.1, "dft_a_err_pct": -0.0, "exp_Eg_eV": 0.0, "flux_Eg_eV": 0.0, "dft_Eg_eV": 0.0, "flux_Eg_err_pct": null, "dft_Eg_err_pct": null, "exp_moment_uB": 0.62, "flux_moment_uB": 0.6531972647421808, "dft_moment_uB": 0.7239675812477091 }, { "material_id": "graphite", "formula": "C", "family": "layered", "structure": "graphite", "exp_a_A": 2.461, "flux_a_A": 2.461383328498535, "dft_a_A": 2.461, "flux_a_err_pct": 0.02, "dft_a_err_pct": 0.0, "exp_Eg_eV": 0.0, "flux_Eg_eV": 5.729973602648125, "dft_Eg_eV": 1.278784664536186, "flux_Eg_err_pct": null, "dft_Eg_err_pct": null, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "hBN-hex", "formula": "BN", "family": "layered", "structure": "hexagonal", "exp_a_A": 2.504, "flux_a_A": 2.507024347651197, "dft_a_A": 2.504, "flux_a_err_pct": 0.12, "dft_a_err_pct": 0.0, "exp_Eg_eV": 5.96, "flux_Eg_eV": 3.972459940048753, "dft_Eg_eV": 3.837425035999086, "flux_Eg_err_pct": -33.3, "dft_Eg_err_pct": -35.6, "exp_moment_uB": 0.0, "flux_moment_uB": 0.0, "dft_moment_uB": 0.0 }, { "material_id": "MoS2-2H", "formula": "MoS2", "family": "layered", "structure": "2H", "exp_a_A": 3.16, "flux_a_A": 3.1559875761508436, "dft_a_A": 3.16, "flux_a_err_pct": -0.13, "dft_a_err_pct": 0.0, "exp_Eg_eV": 1.29, "flux_Eg_eV": 1.273188378856841, "dft_Eg_eV": 1.1169774088554316, "flux_Eg_err_pct": -1.3, "dft_Eg_err_pct": -13.4, "exp_moment_uB": 0.0, "flux_moment_uB": 0.4503085050669108, "dft_moment_uB": 0.0 } ] }