material_id string | formula string | oxide_type string | n_metal_elements int64 | elements string | formation_energy_per_atom_eV float64 | energy_above_hull_eV_per_atom float64 | band_gap_eV float64 | HER_overpotential_V float64 | OER_overpotential_V float64 | seawater_stability string | seawater_stability_score int64 | oxygen_fraction float64 | metal_fraction float64 | n_distinct_elements int64 | avg_atomic_num float64 | avg_electronegativity float64 | avg_atomic_radius float64 | avg_group float64 | avg_period float64 | avg_d_electrons float64 | max_electronegativity float64 | min_electronegativity float64 | electronegativity_diff float64 | max_atomic_radius int64 | min_atomic_radius int64 | radius_diff int64 | max_atomic_num int64 | min_atomic_num int64 | max_metal_electronegativity float64 | min_metal_electronegativity float64 | metal_electronegativity_diff float64 | avg_metal_atomic_radius float64 | avg_metal_d_electrons float64 | sum_metal_d_electrons int64 | max_metal_d_electrons int64 | frac_3d_metals float64 | frac_4d_metals float64 | frac_5d_metals float64 | frac_pblock_metals float64 | frac_alkali_metals int64 | frac_alkaline_metals int64 | frac_lanthanide_metals float64 | has_3d_metal bool | has_4d_metal bool | has_5d_metal bool | has_late_transition bool | has_early_transition bool | has_pblock_metal bool | has_alkali bool | has_alkaline bool | has_lanthanide bool | crystal_system string | is_cubic int64 | is_tetragonal int64 | is_hexagonal int64 | is_orthorhombic int64 | is_monoclinic int64 | is_rhombohedral int64 | is_triclinic int64 | surface_area_m2_per_g float64 | particle_size_nm float64 | dataset_source string | reference_paper string | data_url string | method string | software string | is_stable bool | is_theoretical bool | recommended_applications string | primary_reference string | secondary_reference string | method_reference string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
oxide_VCrO2 | VCrO2 | bimetallic_oxide | 2 | Cr, O, V | -3.29 | 0.184 | 1.3 | 0.172 | 0.346 | excellent | 3 | 0.5 | 0.5 | 3 | 15.75 | 2.5425 | 102 | 10.75 | 3 | 2 | 3.44 | 1.63 | 1.81 | 134 | 73 | 61 | 24 | 8 | 1.66 | 1.63 | 0.03 | 131 | 4 | 8 | 5 | 0.5 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | false | true | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 51.4 | 37.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Cu2AgAuO4 | Cu2AgAuO4 | trimetallic_oxide | 3 | Ag, Au, Cu, O | -2.99 | 0.237 | 0.47 | 0.312 | 0.299 | good | 2 | 0.5 | 0.5 | 4 | 27 | 2.75375 | 104.5 | 13.5 | 3.375 | 5 | 3.44 | 1.9 | 1.54 | 144 | 73 | 71 | 79 | 8 | 2.54 | 1.9 | 0.64 | 136 | 10 | 30 | 10 | 0.25 | 0.125 | 0.125 | 0 | 0 | 0 | 0 | true | true | true | true | false | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 63.4 | 43.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_MoAgAu2O4 | MoAgAu2O4 | trimetallic_oxide | 3 | Ag, Au, Mo, O | -3.57 | 0.022 | 0.83 | 0.333 | 0.353 | excellent | 3 | 0.5 | 0.5 | 4 | 34.875 | 2.86625 | 107.875 | 12.875 | 3.75 | 4.375 | 3.44 | 1.93 | 1.51 | 144 | 73 | 71 | 79 | 8 | 2.54 | 1.93 | 0.61 | 142.75 | 8.75 | 25 | 10 | 0 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | false | true | true | true | false | false | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 26.7 | 5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_OsLaO4 | OsLaO4 | bimetallic_oxide | 2 | La, O, Os | -2.55 | 0.147 | 1.17 | 0.347 | 0.297 | good | 2 | 0.666667 | 0.333333 | 3 | 27.5 | 2.843333 | 102.333333 | 12.5 | 3.333333 | 1.166667 | 3.44 | 1.1 | 2.34 | 187 | 73 | 114 | 76 | 8 | 2.2 | 1.1 | 1.1 | 161 | 3.5 | 7 | 6 | 0 | 0 | 0.333333 | 0 | 0 | 0 | 0.166667 | false | false | true | false | false | false | false | false | true | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 24.6 | 30.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Nb2RuO4 | Nb2RuO4 | bimetallic_oxide | 2 | Nb, O, Ru | -3.16 | 0.069 | 0.94 | 0.436 | 0.292 | good | 2 | 0.571429 | 0.428571 | 3 | 22.571429 | 2.737143 | 102.571429 | 11.714286 | 3.285714 | 2.142857 | 3.44 | 1.6 | 1.84 | 146 | 73 | 73 | 44 | 8 | 2.2 | 1.6 | 0.6 | 142 | 5 | 11 | 7 | 0 | 0.428571 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | true | false | false | false | false | Triclinic | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 38.6 | 23.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiVMnCeO4 | TiVMnCeO4 | multimetallic_oxide | 4 | Ce, Mn, O, Ti, V | -2.66 | 0.223 | 2.03 | 0.45 | 0.303 | good | 2 | 0.5 | 0.5 | 5 | 20 | 2.45 | 110.25 | 10.375 | 3.25 | 1.375 | 3.44 | 1.12 | 2.32 | 182 | 73 | 109 | 58 | 8 | 1.63 | 1.12 | 0.51 | 147.5 | 2.75 | 11 | 5 | 0.375 | 0 | 0.125 | 0 | 0 | 0 | 0.125 | true | false | true | false | true | false | false | false | true | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | screening | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_VCrMoPdO4 | VCrMoPdO4 | multimetallic_oxide | 4 | Cr, Mo, O, Pd, V | -3.16 | 0.129 | 1.3 | 0.302 | 0.221 | excellent | 3 | 0.5 | 0.5 | 5 | 20.875 | 2.67625 | 103.75 | 11.375 | 3.25 | 2.875 | 3.44 | 1.63 | 1.81 | 139 | 73 | 66 | 46 | 8 | 2.2 | 1.63 | 0.57 | 134.5 | 5.75 | 23 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | true | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 22.6 | 8.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_Ti2TaO4 | Ti2TaO4 | bimetallic_oxide | 2 | O, Ta, Ti | -2.45 | 0.24 | 1.79 | 0.4 | 0.302 | good | 2 | 0.571429 | 0.428571 | 3 | 21.285714 | 2.62 | 104.571429 | 11 | 3.142857 | 1 | 3.44 | 1.5 | 1.94 | 147 | 73 | 74 | 73 | 8 | 1.54 | 1.5 | 0.04 | 146.666667 | 2.333333 | 5 | 3 | 0.285714 | 0 | 0.142857 | 0 | 0 | 0 | 0 | true | false | true | false | true | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 28.9 | 5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Co2O | Co2O | unary_metal_oxide | 1 | Co, O | -2.37 | 0.018 | 0 | 0.249 | 0.362 | good | 2 | 0.333333 | 0.666667 | 2 | 20.666667 | 2.4 | 107.666667 | 11.333333 | 3.333333 | 4.666667 | 3.44 | 1.88 | 1.56 | 125 | 73 | 52 | 27 | 8 | 1.88 | 1.88 | 0 | 125 | 7 | 7 | 7 | 0.666667 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | true | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 50.1 | 49.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_ZnAuO4 | ZnAuO4 | bimetallic_oxide | 2 | Au, O, Zn | -2.61 | 0.288 | 1.53 | 0.31 | 0.24 | good | 2 | 0.666667 | 0.333333 | 3 | 23.5 | 2.991667 | 95 | 14.5 | 3 | 3.333333 | 3.44 | 1.65 | 1.79 | 144 | 73 | 71 | 79 | 8 | 2.54 | 1.65 | 0.89 | 139 | 10 | 20 | 10 | 0.166667 | 0 | 0.166667 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 49.3 | 5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MnCuAg2O4 | MnCuAg2O4 | trimetallic_oxide | 3 | Ag, Cu, Mn, O | -2.11 | 0.053 | 0.49 | 0.263 | 0.271 | good | 2 | 0.5 | 0.5 | 4 | 22.5 | 2.63375 | 104.375 | 13 | 3.25 | 4.375 | 3.44 | 1.55 | 1.89 | 144 | 73 | 71 | 47 | 8 | 1.93 | 1.55 | 0.38 | 135.75 | 8.75 | 25 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 23.2 | 46.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Zr2NbO4 | Zr2NbO4 | bimetallic_oxide | 2 | Nb, O, Zr | -2.5 | 0.012 | 1.1 | 0.236 | 0.308 | good | 2 | 0.571429 | 0.428571 | 3 | 21.857143 | 2.574286 | 108.285714 | 11 | 3.285714 | 1.142857 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 41 | 8 | 1.6 | 1.33 | 0.27 | 155.333333 | 2.666667 | 6 | 4 | 0 | 0.428571 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 48.2 | 39.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Cr2NbWO4 | Cr2NbWO4 | trimetallic_oxide | 3 | Cr, Nb, O, W | -2.61 | 0.222 | 0.57 | 0.403 | 0.258 | good | 2 | 0.5 | 0.5 | 4 | 24.375 | 2.63 | 104.125 | 10.875 | 3.375 | 2.25 | 3.44 | 1.6 | 1.84 | 146 | 73 | 73 | 74 | 8 | 2.36 | 1.6 | 0.76 | 135.25 | 4.5 | 13 | 5 | 0.25 | 0.125 | 0.125 | 0 | 0 | 0 | 0 | true | true | true | false | true | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 40.1 | 54.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_ZnMo2O4 | ZnMo2O4 | bimetallic_oxide | 2 | Mo, O, Zn | -2.02 | 0.099 | 1.18 | 0.32 | 0.312 | good | 2 | 0.571429 | 0.428571 | 3 | 20.857143 | 2.818571 | 100.571429 | 12.571429 | 3.142857 | 2.857143 | 3.44 | 1.65 | 1.79 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.65 | 0.51 | 137.333333 | 6.666667 | 15 | 10 | 0.142857 | 0.285714 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 65.5 | 48.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MoRhO3 | MoRhO3 | bimetallic_oxide | 2 | Mo, O, Rh | -2.55 | 0.204 | 1 | 0.416 | 0.254 | good | 2 | 0.6 | 0.4 | 3 | 22.2 | 2.952 | 98.4 | 12.6 | 3.2 | 2.6 | 3.44 | 2.16 | 1.28 | 139 | 73 | 66 | 45 | 8 | 2.28 | 2.16 | 0.12 | 136.5 | 6.5 | 13 | 8 | 0 | 0.4 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 35 | 42.4 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiV2O4 | TiV2O4 | bimetallic_oxide | 2 | O, Ti, V | -2.79 | 0.078 | 2.19 | 0.33 | 0.419 | excellent | 3 | 0.571429 | 0.428571 | 3 | 14.285714 | 2.651429 | 101 | 11.142857 | 2.857143 | 1.142857 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 23 | 8 | 1.63 | 1.54 | 0.09 | 138.333333 | 2.666667 | 5 | 3 | 0.428571 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | false | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 50.2 | 37.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_FeNiOs2O4 | FeNiOs2O4 | trimetallic_oxide | 3 | Fe, Ni, O, Os | -2.68 | 0.168 | 1.41 | 0.504 | 0.22 | good | 2 | 0.5 | 0.5 | 4 | 29.75 | 2.7375 | 101.5 | 12.25 | 3.5 | 3.25 | 3.44 | 1.83 | 1.61 | 135 | 73 | 62 | 76 | 8 | 2.2 | 1.83 | 0.37 | 130 | 6.5 | 20 | 8 | 0.25 | 0 | 0.25 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 52.2 | 20.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_CoAgAlO4 | CoAgAlO4 | trimetallic_oxide | 3 | Ag, Al, Co, O | -2.97 | 0.154 | 1.13 | 0.249 | 0.182 | good | 2 | 0.571429 | 0.428571 | 4 | 17 | 2.74 | 97 | 13.857143 | 2.857143 | 2.428571 | 3.44 | 1.61 | 1.83 | 144 | 73 | 71 | 47 | 8 | 1.93 | 1.61 | 0.32 | 129 | 5.666667 | 17 | 10 | 0.285714 | 0.142857 | 0 | 0.142857 | 0 | 0 | 0 | true | true | false | true | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 55.2 | 24.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_CuMoIr2O4 | CuMoIr2O4 | trimetallic_oxide | 3 | Cu, Ir, Mo, O | -3.74 | 0.072 | 0.44 | 0.052 | 0.21 | excellent | 3 | 0.5 | 0.5 | 4 | 32.125 | 2.7775 | 103.875 | 12.375 | 3.625 | 3.625 | 3.44 | 1.9 | 1.54 | 139 | 73 | 66 | 77 | 8 | 2.2 | 1.9 | 0.3 | 134.75 | 7.25 | 22 | 10 | 0.125 | 0.125 | 0.25 | 0 | 0 | 0 | 0 | true | true | true | true | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 35.8 | 18.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_TiRhHfO4 | TiRhHfO4 | trimetallic_oxide | 3 | Hf, O, Rh, Ti | -2.85 | 0.103 | 1.18 | 0.29 | 0.309 | good | 2 | 0.571429 | 0.428571 | 4 | 24.428571 | 2.697143 | 104.571429 | 11.571429 | 3.285714 | 1.714286 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 72 | 8 | 2.28 | 1.3 | 0.98 | 146.666667 | 4 | 12 | 8 | 0.142857 | 0.142857 | 0.142857 | 0 | 0 | 0 | 0 | true | true | true | false | true | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 33.3 | 24.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Zn2O3 | Zn2O3 | unary_metal_oxide | 1 | O, Zn | -1.82 | 0.045 | 0.69 | 0.211 | 0.221 | good | 2 | 0.6 | 0.4 | 2 | 16.8 | 2.724 | 97.4 | 14.4 | 2.8 | 4 | 3.44 | 1.65 | 1.79 | 134 | 73 | 61 | 30 | 8 | 1.65 | 1.65 | 0 | 134 | 10 | 10 | 10 | 0.4 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | false | false | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 56.2 | 33 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_MoSnO2 | MoSnO2 | bimetallic_oxide | 2 | Mo, O, Sn | -3 | 0.343 | 1.36 | 0.298 | 0.209 | good | 2 | 0.5 | 0.5 | 3 | 27 | 2.75 | 107.5 | 13 | 3.5 | 3.75 | 3.44 | 1.96 | 1.48 | 145 | 73 | 72 | 50 | 8 | 2.16 | 1.96 | 0.2 | 142 | 7.5 | 15 | 10 | 0 | 0.5 | 0 | 0.25 | 0 | 0 | 0 | false | true | false | false | false | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 38.1 | 19.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_NiMoIrO4 | NiMoIrO4 | trimetallic_oxide | 3 | Ir, Mo, Ni, O | -3.62 | 0.007 | 1.17 | 0.253 | 0.401 | excellent | 3 | 0.571429 | 0.428571 | 4 | 25.571429 | 2.861429 | 98.714286 | 12.714286 | 3.285714 | 2.857143 | 3.44 | 1.91 | 1.53 | 139 | 73 | 66 | 77 | 8 | 2.2 | 1.91 | 0.29 | 133 | 6.666667 | 20 | 8 | 0.142857 | 0.142857 | 0.142857 | 0 | 0 | 0 | 0 | true | true | true | true | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 53.5 | 26 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_CoHf2O4 | CoHf2O4 | bimetallic_oxide | 2 | Co, Hf, O | -2.11 | 0.043 | 1.39 | 0.372 | 0.259 | good | 2 | 0.571429 | 0.428571 | 3 | 29 | 2.605714 | 105 | 11.571429 | 3.428571 | 1.571429 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 72 | 8 | 1.88 | 1.3 | 0.58 | 147.666667 | 3.666667 | 9 | 7 | 0.142857 | 0 | 0.285714 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 41.7 | 50.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_WBiO4 | WBiO4 | bimetallic_oxide | 2 | Bi, O, W | -3.97 | 0.051 | 1.03 | 0.249 | 0.192 | excellent | 3 | 0.666667 | 0.333333 | 3 | 31.5 | 3.023333 | 95.666667 | 14.166667 | 3.333333 | 2.333333 | 3.44 | 2.02 | 1.42 | 143 | 73 | 70 | 83 | 8 | 2.36 | 2.02 | 0.34 | 141 | 7 | 14 | 10 | 0 | 0 | 0.333333 | 0.166667 | 0 | 0 | 0 | false | false | true | false | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 55.8 | 30.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiMn2O4 | TiMn2O4 | bimetallic_oxide | 2 | Mn, O, Ti | -2.66 | 0.188 | 1.92 | 0.342 | 0.283 | good | 2 | 0.571429 | 0.428571 | 3 | 14.857143 | 2.628571 | 99 | 11.714286 | 2.857143 | 1.714286 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 25 | 8 | 1.55 | 1.54 | 0.01 | 133.666667 | 4 | 7 | 5 | 0.428571 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | false | true | false | false | false | false | Triclinic | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 34.8 | 36.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MnCuAgO4 | MnCuAgO4 | trimetallic_oxide | 3 | Ag, Cu, Mn, O | -2.32 | 0.07 | 1.55 | 0.218 | 0.258 | good | 2 | 0.571429 | 0.428571 | 4 | 19 | 2.734286 | 98.714286 | 13.285714 | 3 | 3.571429 | 3.44 | 1.55 | 1.89 | 144 | 73 | 71 | 47 | 8 | 1.93 | 1.55 | 0.38 | 133 | 8.333333 | 25 | 10 | 0.285714 | 0.142857 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 12.6 | 59.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Rh3O4 | Rh3O4 | unary_metal_oxide | 1 | O, Rh | -3 | 0.094 | 0.32 | 0.162 | 0.227 | good | 2 | 0.571429 | 0.428571 | 2 | 23.857143 | 2.942857 | 99.142857 | 13 | 3.285714 | 3.428571 | 3.44 | 2.28 | 1.16 | 134 | 73 | 61 | 45 | 8 | 2.28 | 2.28 | 0 | 134 | 8 | 8 | 8 | 0 | 0.428571 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 35.2 | 30.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_NbHfO3 | NbHfO3 | bimetallic_oxide | 2 | Hf, Nb, O | -2.22 | 0.224 | 0.73 | 0.438 | 0.304 | good | 2 | 0.6 | 0.4 | 3 | 27.4 | 2.644 | 104.8 | 11.4 | 3.4 | 1.2 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 72 | 8 | 1.6 | 1.3 | 0.3 | 152.5 | 3 | 6 | 4 | 0 | 0.2 | 0.2 | 0 | 0 | 0 | 0 | false | true | true | false | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 27.2 | 23.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Mo3O4 | Mo3O4 | unary_metal_oxide | 1 | Mo, O | -2.44 | 0.397 | 0.91 | 0.315 | 0.231 | good | 2 | 0.571429 | 0.428571 | 2 | 22.571429 | 2.891429 | 101.285714 | 11.714286 | 3.285714 | 2.142857 | 3.44 | 2.16 | 1.28 | 139 | 73 | 66 | 42 | 8 | 2.16 | 2.16 | 0 | 139 | 5 | 5 | 5 | 0 | 0.428571 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | false | false | false | false | false | Triclinic | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 54.2 | 26.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_VFeO3 | VFeO3 | bimetallic_oxide | 2 | Fe, O, V | -2.1 | 0.014 | 1.51 | 0.313 | 0.325 | good | 2 | 0.6 | 0.4 | 3 | 14.6 | 2.756 | 95.8 | 12.2 | 2.8 | 1.8 | 3.44 | 1.63 | 1.81 | 134 | 73 | 61 | 26 | 8 | 1.83 | 1.63 | 0.2 | 130 | 4.5 | 9 | 6 | 0.4 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | false | true | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 42.1 | 28.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Fe2AlSnO4 | Fe2AlSnO4 | trimetallic_oxide | 3 | Al, Fe, O, Sn | -3.53 | 0.005 | 1.06 | 0.181 | 0.375 | excellent | 3 | 0.5 | 0.5 | 4 | 18.375 | 2.62375 | 100.875 | 13.375 | 3 | 2.75 | 3.44 | 1.61 | 1.83 | 145 | 73 | 72 | 50 | 8 | 1.96 | 1.61 | 0.35 | 128.75 | 5.5 | 16 | 10 | 0.375 | 0.125 | 0 | 0.25 | 0 | 0 | 0 | true | true | false | false | false | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 24.7 | 19.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_AlO2 | AlO2 | unary_metal_oxide | 1 | Al, O | -2.41 | 0.476 | 3.46 | 0.433 | 0.464 | excellent | 3 | 0.666667 | 0.333333 | 2 | 9.666667 | 2.83 | 88 | 15 | 2.333333 | 0 | 3.44 | 1.61 | 1.83 | 118 | 73 | 45 | 13 | 8 | 1.61 | 1.61 | 0 | 118 | 0 | 0 | 0 | 0.333333 | 0 | 0 | 0.333333 | 0 | 0 | 0 | true | false | false | false | false | true | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 25.6 | 27.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_Fe2RhPdO4 | Fe2RhPdO4 | trimetallic_oxide | 3 | Fe, O, Pd, Rh | -3.02 | 0.089 | 0.76 | 0.373 | 0.245 | good | 2 | 0.5 | 0.5 | 4 | 21.875 | 2.7375 | 101.875 | 12.375 | 3.25 | 3.75 | 3.44 | 1.83 | 1.61 | 137 | 73 | 64 | 46 | 8 | 2.28 | 1.83 | 0.45 | 130.75 | 7.5 | 24 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 5 | 29.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_RhAl2O4 | RhAl2O4 | bimetallic_oxide | 2 | Al, O, Rh | -2.21 | 0.181 | 2.1 | 0.36 | 0.389 | good | 2 | 0.571429 | 0.428571 | 3 | 14.714286 | 2.751429 | 94.571429 | 14.142857 | 2.714286 | 1.142857 | 3.44 | 1.61 | 1.83 | 134 | 73 | 61 | 45 | 8 | 2.28 | 1.61 | 0.67 | 123.333333 | 2.666667 | 8 | 8 | 0.285714 | 0.142857 | 0 | 0.285714 | 0 | 0 | 0 | true | true | false | false | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 43.9 | 28.4 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiCoPdAgO4 | TiCoPdAgO4 | multimetallic_oxide | 4 | Ag, Co, O, Pd, Ti | -1.95 | 0.872 | 1.25 | 0.221 | 0.353 | good | 2 | 0.5 | 0.5 | 5 | 21.75 | 2.66375 | 105.625 | 12.25 | 3.25 | 3.625 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 47 | 8 | 2.2 | 1.54 | 0.66 | 138.25 | 7.25 | 29 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | true | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 43.5 | 14.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_MnMoO4 | MnMoO4 | bimetallic_oxide | 2 | Mn, Mo, O | -2.45 | 0.187 | 1.19 | 0.309 | 0.301 | good | 2 | 0.666667 | 0.333333 | 3 | 16.5 | 2.911667 | 93 | 12.833333 | 2.833333 | 1.666667 | 3.44 | 1.55 | 1.89 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.55 | 0.61 | 133 | 5 | 10 | 5 | 0.166667 | 0.166667 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 58.9 | 30.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MoAgAuO4 | MoAgAuO4 | trimetallic_oxide | 3 | Ag, Au, Mo, O | -2.71 | 0.085 | 0.64 | 0.293 | 0.225 | good | 2 | 0.571429 | 0.428571 | 4 | 28.571429 | 2.912857 | 102.714286 | 13.142857 | 3.428571 | 3.571429 | 3.44 | 1.93 | 1.51 | 144 | 73 | 71 | 79 | 8 | 2.54 | 1.93 | 0.61 | 142.333333 | 8.333333 | 25 | 10 | 0 | 0.285714 | 0.142857 | 0 | 0 | 0 | 0 | false | true | true | true | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 21.3 | 29.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Fe2ReSnO4 | Fe2ReSnO4 | trimetallic_oxide | 3 | Fe, O, Re, Sn | -2.84 | 0.049 | 1.03 | 0.336 | 0.323 | good | 2 | 0.5 | 0.5 | 4 | 26.125 | 2.66 | 103.25 | 12.625 | 3.375 | 3.375 | 3.44 | 1.83 | 1.61 | 145 | 73 | 72 | 75 | 8 | 1.96 | 1.83 | 0.13 | 133.5 | 6.75 | 21 | 10 | 0.25 | 0.125 | 0.125 | 0.125 | 0 | 0 | 0 | true | true | true | false | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 27.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Co2NiTaO4 | Co2NiTaO4 | trimetallic_oxide | 3 | Co, Ni, O, Ta | -2.49 | 0.327 | 1.25 | 0.352 | 0.236 | good | 2 | 0.5 | 0.5 | 4 | 23.375 | 2.61625 | 101.5 | 12.125 | 3.25 | 3.125 | 3.44 | 1.5 | 1.94 | 146 | 73 | 73 | 73 | 8 | 1.91 | 1.5 | 0.41 | 130 | 6.25 | 18 | 8 | 0.375 | 0 | 0.125 | 0 | 0 | 0 | 0 | true | false | true | true | true | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 52.8 | 24.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_FeMoO2 | FeMoO2 | bimetallic_oxide | 2 | Fe, Mo, O | -3.2 | 0.05 | 0.87 | 0.423 | 0.213 | good | 2 | 0.5 | 0.5 | 3 | 21 | 2.7175 | 102.75 | 11.5 | 3.25 | 2.75 | 3.44 | 1.83 | 1.61 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.83 | 0.33 | 132.5 | 5.5 | 11 | 6 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 50.8 | 35 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MnAuSn2O4 | MnAuSn2O4 | trimetallic_oxide | 3 | Au, Mn, O, Sn | -3.48 | 0.183 | 1.2 | 0.23 | 0.157 | excellent | 3 | 0.5 | 0.5 | 4 | 29.5 | 2.72125 | 106.625 | 13.75 | 3.5 | 4.375 | 3.44 | 1.55 | 1.89 | 145 | 73 | 72 | 79 | 8 | 2.54 | 1.55 | 0.99 | 140.25 | 8.75 | 25 | 10 | 0.125 | 0.25 | 0.125 | 0.25 | 0 | 0 | 0 | true | true | true | true | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 42.3 | 28 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Fe2TaAlO4 | Fe2TaAlO4 | trimetallic_oxide | 3 | Al, Fe, O, Ta | -2.17 | 0.008 | 1.08 | 0.368 | 0.297 | good | 2 | 0.5 | 0.5 | 4 | 21.25 | 2.56625 | 101 | 12.25 | 3.125 | 1.875 | 3.44 | 1.5 | 1.94 | 146 | 73 | 73 | 73 | 8 | 1.83 | 1.5 | 0.33 | 129 | 3.75 | 9 | 6 | 0.375 | 0 | 0.125 | 0.125 | 0 | 0 | 0 | true | false | true | false | true | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 32.2 | 12.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_ZrPdO2 | ZrPdO2 | bimetallic_oxide | 2 | O, Pd, Zr | -2.58 | 0.142 | 1.08 | 0.248 | 0.378 | good | 2 | 0.5 | 0.5 | 3 | 25.5 | 2.6025 | 110.75 | 11.5 | 3.5 | 3 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 46 | 8 | 2.2 | 1.33 | 0.87 | 148.5 | 6 | 12 | 10 | 0 | 0.5 | 0 | 0 | 0 | 0 | 0 | false | true | false | true | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 39.3 | 29.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_VCoZrOsO4 | VCoZrOsO4 | multimetallic_oxide | 4 | Co, O, Os, V, Zr | -2.86 | 0.102 | 1.07 | 0.256 | 0.413 | good | 2 | 0.5 | 0.5 | 5 | 24.75 | 2.6 | 105.75 | 11.25 | 3.375 | 2.25 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 76 | 8 | 2.2 | 1.33 | 0.87 | 138.5 | 4.5 | 18 | 7 | 0.25 | 0.125 | 0.125 | 0 | 0 | 0 | 0 | true | true | true | true | true | false | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 12 | 29.4 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_Cr2CuAgO4 | Cr2CuAgO4 | trimetallic_oxide | 3 | Ag, Cr, Cu, O | -2.78 | 0.112 | 1.1 | 0.287 | 0.19 | good | 2 | 0.5 | 0.5 | 4 | 19.5 | 2.61375 | 102.5 | 12.25 | 3.125 | 3.75 | 3.44 | 1.66 | 1.78 | 144 | 73 | 71 | 47 | 8 | 1.93 | 1.66 | 0.27 | 132 | 7.5 | 25 | 10 | 0.375 | 0.125 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 30.7 | 54.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_IrPt2O4 | IrPt2O4 | bimetallic_oxide | 2 | Ir, O, Pt | -3.32 | 0.069 | 0.47 | 0.378 | 0.199 | good | 2 | 0.571429 | 0.428571 | 3 | 37.857143 | 2.931429 | 100.857143 | 13.285714 | 3.714286 | 3.571429 | 3.44 | 2.2 | 1.24 | 139 | 73 | 66 | 78 | 8 | 2.28 | 2.2 | 0.08 | 138 | 8.333333 | 16 | 9 | 0 | 0 | 0.428571 | 0 | 0 | 0 | 0 | false | false | true | true | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 60.7 | 17.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_ZrRuO3 | ZrRuO3 | bimetallic_oxide | 2 | O, Ru, Zr | -2.88 | 0.932 | 1.39 | 0.449 | 0.197 | good | 2 | 0.6 | 0.4 | 3 | 21.6 | 2.77 | 102.6 | 12 | 3.2 | 1.8 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 44 | 8 | 2.2 | 1.33 | 0.87 | 147 | 4.5 | 9 | 7 | 0 | 0.4 | 0 | 0 | 0 | 0 | 0 | false | true | false | false | true | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 48.8 | 48.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiMnIrAlO4 | TiMnIrAlO4 | multimetallic_oxide | 4 | Al, Ir, Mn, O, Ti | -2.98 | 0.097 | 1.41 | 0.225 | 0.376 | good | 2 | 0.5 | 0.5 | 5 | 21.125 | 2.5825 | 102.5 | 12.125 | 3.125 | 1.75 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 77 | 8 | 2.2 | 1.54 | 0.66 | 132 | 3.5 | 14 | 7 | 0.375 | 0 | 0.125 | 0.125 | 0 | 0 | 0 | true | false | true | true | true | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 37.9 | 64.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_WO2 | WO2 | unary_metal_oxide | 1 | O, W | -3.14 | 0.035 | 0.85 | 0.437 | 0.493 | good | 2 | 0.666667 | 0.333333 | 2 | 30 | 3.08 | 95 | 12.666667 | 3.333333 | 1.333333 | 3.44 | 2.36 | 1.08 | 139 | 73 | 66 | 74 | 8 | 2.36 | 2.36 | 0 | 139 | 4 | 4 | 4 | 0 | 0 | 0.333333 | 0 | 0 | 0 | 0 | false | false | true | false | false | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 34.1 | 44.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_CrBi2O4 | CrBi2O4 | bimetallic_oxide | 2 | Bi, Cr, O | -3.12 | 0.253 | 0.91 | 0.397 | 0.225 | good | 2 | 0.571429 | 0.428571 | 3 | 31.714286 | 2.78 | 100.857143 | 14.285714 | 3.428571 | 3.571429 | 3.44 | 1.66 | 1.78 | 143 | 73 | 70 | 83 | 8 | 2.02 | 1.66 | 0.36 | 138 | 8.333333 | 15 | 10 | 0.142857 | 0 | 0.285714 | 0.285714 | 0 | 0 | 0 | true | false | true | false | false | true | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 29.8 | 36.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_ZnAgAu2O4 | ZnAgAu2O4 | trimetallic_oxide | 3 | Ag, Au, O, Zn | -3.18 | 0.265 | 1.2 | 0.36 | 0.228 | excellent | 3 | 0.5 | 0.5 | 4 | 33.375 | 2.8025 | 107.25 | 13.625 | 3.625 | 5 | 3.44 | 1.65 | 1.79 | 144 | 73 | 71 | 79 | 8 | 2.54 | 1.65 | 0.89 | 141.5 | 10 | 30 | 10 | 0.125 | 0.125 | 0.25 | 0 | 0 | 0 | 0 | true | true | true | true | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 36.4 | 47.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_CrCoWO4 | CrCoWO4 | trimetallic_oxide | 3 | Co, Cr, O, W | -2.8 | 0.005 | 0.64 | 0.324 | 0.305 | good | 2 | 0.571429 | 0.428571 | 4 | 22.428571 | 2.808571 | 97.714286 | 12.142857 | 3.142857 | 2.285714 | 3.44 | 1.66 | 1.78 | 139 | 73 | 66 | 74 | 8 | 2.36 | 1.66 | 0.7 | 130.666667 | 5.333333 | 16 | 7 | 0.285714 | 0 | 0.142857 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 41.8 | 33.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_MnZr2O4 | MnZr2O4 | bimetallic_oxide | 2 | Mn, O, Zr | -2.65 | 0.087 | 1.43 | 0.423 | 0.291 | good | 2 | 0.571429 | 0.428571 | 3 | 19.571429 | 2.567143 | 105.571429 | 11.285714 | 3.142857 | 1.285714 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 40 | 8 | 1.55 | 1.33 | 0.22 | 149 | 3 | 7 | 5 | 0.142857 | 0.285714 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 64.8 | 34.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiNiZrPdO4 | TiNiZrPdO4 | multimetallic_oxide | 4 | Ni, O, Pd, Ti, Zr | -2.93 | 0.198 | 0.72 | 0.262 | 0.291 | good | 2 | 0.5 | 0.5 | 5 | 21 | 2.5925 | 107.5 | 11.5 | 3.25 | 2.75 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 46 | 8 | 2.2 | 1.33 | 0.87 | 142 | 5.5 | 22 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | true | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 77.4 | 5.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_ReIrO3 | ReIrO3 | bimetallic_oxide | 2 | Ir, O, Re | -2.92 | 0.229 | 0.83 | 0.381 | 0.168 | good | 2 | 0.6 | 0.4 | 3 | 35.2 | 2.884 | 98.4 | 12.8 | 3.6 | 2.4 | 3.44 | 1.9 | 1.54 | 137 | 73 | 64 | 77 | 8 | 2.2 | 1.9 | 0.3 | 136.5 | 6 | 12 | 7 | 0 | 0 | 0.4 | 0 | 0 | 0 | 0 | false | false | true | true | false | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 41.7 | 5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_CrPdBiO4 | CrPdBiO4 | trimetallic_oxide | 3 | Bi, Cr, O, Pd | -3.19 | 0.364 | 0.79 | 0.265 | 0.332 | good | 2 | 0.571429 | 0.428571 | 4 | 26.428571 | 2.805714 | 100 | 13.571429 | 3.285714 | 3.571429 | 3.44 | 1.66 | 1.78 | 143 | 73 | 70 | 83 | 8 | 2.2 | 1.66 | 0.54 | 136 | 8.333333 | 25 | 10 | 0.142857 | 0.142857 | 0.142857 | 0.142857 | 0 | 0 | 0 | true | true | true | true | false | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 43 | 10.4 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_MoIr2O4 | MoIr2O4 | bimetallic_oxide | 2 | Ir, Mo, O | -3.63 | 0.237 | 0.6 | 0.089 | 0.176 | excellent | 3 | 0.571429 | 0.428571 | 3 | 32.571429 | 2.902857 | 100.428571 | 12.571429 | 3.571429 | 2.714286 | 3.44 | 2.16 | 1.28 | 139 | 73 | 66 | 77 | 8 | 2.2 | 2.16 | 0.04 | 137 | 6.333333 | 12 | 7 | 0 | 0.142857 | 0.285714 | 0 | 0 | 0 | 0 | false | true | true | true | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 60.6 | 46.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_IrBiO4 | IrBiO4 | bimetallic_oxide | 2 | Bi, Ir, O | -3.3 | 0.121 | 1.22 | 0.365 | 0.285 | excellent | 3 | 0.666667 | 0.333333 | 3 | 32 | 2.996667 | 95.166667 | 14.666667 | 3.333333 | 2.833333 | 3.44 | 2.02 | 1.42 | 143 | 73 | 70 | 83 | 8 | 2.2 | 2.02 | 0.18 | 139.5 | 8.5 | 17 | 10 | 0 | 0 | 0.333333 | 0.166667 | 0 | 0 | 0 | false | false | true | true | false | true | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 35.2 | 32.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiWBi2O4 | TiWBi2O4 | trimetallic_oxide | 3 | Bi, O, Ti, W | -3.53 | 0.096 | 1.1 | 0.172 | 0.361 | excellent | 3 | 0.5 | 0.5 | 4 | 36.75 | 2.7125 | 108 | 13 | 3.75 | 3.25 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 83 | 8 | 2.36 | 1.54 | 0.82 | 143 | 6.5 | 16 | 10 | 0.125 | 0 | 0.375 | 0.25 | 0 | 0 | 0 | true | false | true | false | true | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 14.6 | 39.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_ReLaO4 | ReLaO4 | bimetallic_oxide | 2 | La, O, Re | -2.15 | 0.024 | 1.03 | 0.235 | 0.341 | good | 2 | 0.666667 | 0.333333 | 3 | 27.333333 | 2.793333 | 102.666667 | 12.333333 | 3.333333 | 1 | 3.44 | 1.1 | 2.34 | 187 | 73 | 114 | 75 | 8 | 1.9 | 1.1 | 0.8 | 162 | 3 | 6 | 5 | 0 | 0 | 0.333333 | 0 | 0 | 0 | 0.166667 | false | false | true | false | false | false | false | false | true | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 47.9 | 29.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Zn2MoO4 | Zn2MoO4 | bimetallic_oxide | 2 | Mo, O, Zn | -3.2 | 0.042 | 0.59 | 0.283 | 0.412 | good | 2 | 0.571429 | 0.428571 | 3 | 19.142857 | 2.745714 | 99.857143 | 13.428571 | 3 | 3.571429 | 3.44 | 1.65 | 1.79 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.65 | 0.51 | 135.666667 | 8.333333 | 15 | 10 | 0.285714 | 0.142857 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Triclinic | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 42.7 | 44.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_CoRuBi2O4 | CoRuBi2O4 | trimetallic_oxide | 3 | Bi, Co, O, Ru | -2.58 | 0.129 | 1.08 | 0.476 | 0.272 | good | 2 | 0.5 | 0.5 | 4 | 33.625 | 2.735 | 104.625 | 13.875 | 3.625 | 4.25 | 3.44 | 1.88 | 1.56 | 143 | 73 | 70 | 83 | 8 | 2.2 | 1.88 | 0.32 | 136.25 | 8.5 | 24 | 10 | 0.125 | 0.125 | 0.25 | 0.25 | 0 | 0 | 0 | true | true | true | true | false | true | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 59.7 | 24 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_MoLa2O4 | MoLa2O4 | bimetallic_oxide | 2 | La, Mo, O | -2.57 | 0.082 | 1.21 | 0.336 | 0.356 | good | 2 | 0.571429 | 0.428571 | 3 | 26.857143 | 2.588571 | 115 | 10.857143 | 3.571429 | 1 | 3.44 | 1.1 | 2.34 | 187 | 73 | 114 | 57 | 8 | 2.16 | 1.1 | 1.06 | 171 | 2.333333 | 6 | 5 | 0 | 0.142857 | 0.285714 | 0 | 0 | 0 | 0.285714 | false | true | true | false | false | false | false | false | true | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 43.6 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_TiCrBiO4 | TiCrBiO4 | trimetallic_oxide | 3 | Bi, Cr, O, Ti | -2.38 | 0.156 | 1.29 | 0.416 | 0.231 | good | 2 | 0.571429 | 0.428571 | 4 | 23 | 2.711429 | 101.428571 | 12.714286 | 3.142857 | 2.428571 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 83 | 8 | 2.02 | 1.54 | 0.48 | 139.333333 | 5.666667 | 17 | 10 | 0.285714 | 0 | 0.142857 | 0.142857 | 0 | 0 | 0 | true | false | true | false | true | true | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 55.6 | 26.5 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Os2LaO4 | Os2LaO4 | bimetallic_oxide | 2 | La, O, Os | -2.5 | 0.01 | 1.68 | 0.412 | 0.356 | good | 2 | 0.571429 | 0.428571 | 3 | 34.428571 | 2.751429 | 107 | 11.857143 | 3.714286 | 1.857143 | 3.44 | 1.1 | 2.34 | 187 | 73 | 114 | 76 | 8 | 2.2 | 1.1 | 1.1 | 152.333333 | 4.333333 | 7 | 6 | 0 | 0 | 0.428571 | 0 | 0 | 0 | 0.142857 | false | false | true | false | false | false | false | false | true | Triclinic | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 10.4 | 19.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_NbBiO4 | NbBiO4 | bimetallic_oxide | 2 | Bi, Nb, O | -3.21 | 0.192 | 1.07 | 0.4 | 0.25 | good | 2 | 0.666667 | 0.333333 | 3 | 26 | 2.896667 | 96.833333 | 14 | 3.166667 | 2.333333 | 3.44 | 1.6 | 1.84 | 146 | 73 | 73 | 83 | 8 | 2.02 | 1.6 | 0.42 | 144.5 | 7 | 14 | 10 | 0 | 0.166667 | 0.166667 | 0.166667 | 0 | 0 | 0 | false | true | true | false | true | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 46.1 | 20.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Ti2HfTaO4 | Ti2HfTaO4 | trimetallic_oxide | 3 | Hf, O, Ta, Ti | -2.66 | 0.219 | 1.55 | 0.318 | 0.445 | good | 2 | 0.5 | 0.5 | 4 | 27.625 | 2.455 | 111.375 | 10.125 | 3.5 | 1.125 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 73 | 8 | 1.54 | 1.3 | 0.24 | 149.75 | 2.25 | 7 | 3 | 0.25 | 0 | 0.25 | 0 | 0 | 0 | 0 | true | false | true | false | true | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 24.4 | 28.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_VCuNbMoO4 | VCuNbMoO4 | multimetallic_oxide | 4 | Cu, Mo, Nb, O, V | -2.68 | 0.134 | 0.92 | 0.288 | 0.245 | good | 2 | 0.5 | 0.5 | 5 | 20.875 | 2.63125 | 104.875 | 11.375 | 3.25 | 2.75 | 3.44 | 1.6 | 1.84 | 146 | 73 | 73 | 42 | 8 | 2.16 | 1.6 | 0.56 | 136.75 | 5.5 | 22 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | true | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 38.8 | 66 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Rost et al., Nature Commun. 2015 (High Entropy Oxides) | Chanussot et al., ACS Catal. 2022 (OC22) | DFT (PBE); HEOS + configurational entropy |
oxide_TiAuO4 | TiAuO4 | bimetallic_oxide | 2 | Au, O, Ti | -2.93 | 0.001 | 1.05 | 0.419 | 0.263 | good | 2 | 0.666667 | 0.333333 | 3 | 22.166667 | 2.973333 | 97.166667 | 13.166667 | 3 | 2 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 79 | 8 | 2.54 | 1.54 | 1 | 145.5 | 6 | 12 | 10 | 0.166667 | 0 | 0.166667 | 0 | 0 | 0 | 0 | true | false | true | true | true | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 29.4 | 49.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_AuO | AuO | unary_metal_oxide | 1 | Au, O | -3.23 | 0.165 | 0.8 | 0.39 | 0.253 | good | 2 | 0.5 | 0.5 | 2 | 43.5 | 2.99 | 108.5 | 13.5 | 4 | 5 | 3.44 | 2.54 | 0.9 | 144 | 73 | 71 | 79 | 8 | 2.54 | 2.54 | 0 | 144 | 10 | 10 | 10 | 0 | 0 | 0.5 | 0 | 0 | 0 | 0 | false | false | true | true | false | false | false | false | false | Rhombohedral | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 42.6 | 26.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Materials Project, Jain et al., APL Materials 2013 | DFT (PBE) with VASP; energies from MP + OC22 |
oxide_Mo2AuSnO4 | Mo2AuSnO4 | trimetallic_oxide | 3 | Au, Mo, O, Sn | -2.12 | 0.152 | 0.7 | 0.163 | 0.23 | good | 2 | 0.5 | 0.5 | 4 | 30.625 | 2.8225 | 107.375 | 12.625 | 3.625 | 3.75 | 3.44 | 1.96 | 1.48 | 145 | 73 | 72 | 79 | 8 | 2.54 | 1.96 | 0.58 | 141.75 | 7.5 | 25 | 10 | 0 | 0.375 | 0.125 | 0.125 | 0 | 0 | 0 | false | true | true | true | false | true | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 33.9 | 31.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_ZnSnO4 | ZnSnO4 | bimetallic_oxide | 2 | O, Sn, Zn | -2.51 | 0.009 | 1.13 | 0.298 | 0.301 | good | 2 | 0.666667 | 0.333333 | 3 | 18.666667 | 2.895 | 95.166667 | 15 | 2.833333 | 3.333333 | 3.44 | 1.65 | 1.79 | 145 | 73 | 72 | 50 | 8 | 1.96 | 1.65 | 0.31 | 139.5 | 10 | 20 | 10 | 0.166667 | 0.166667 | 0 | 0.166667 | 0 | 0 | 0 | true | true | false | false | false | true | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 34.3 | 31.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_V2OsCeO4 | V2OsCeO4 | trimetallic_oxide | 3 | Ce, O, Os, V | -3.03 | 0.152 | 0.85 | 0.449 | 0.382 | good | 2 | 0.5 | 0.5 | 4 | 26.5 | 2.5425 | 109.625 | 10.625 | 3.5 | 1.625 | 3.44 | 1.12 | 2.32 | 182 | 73 | 109 | 76 | 8 | 2.2 | 1.12 | 1.08 | 146.25 | 3.25 | 10 | 6 | 0.25 | 0 | 0.25 | 0 | 0 | 0 | 0.125 | true | false | true | false | true | false | false | false | true | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 58 | 35 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | screening | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_FeZrOs2O4 | FeZrOs2O4 | trimetallic_oxide | 3 | Fe, O, Os, Zr | -3.67 | 0.03 | 0.45 | 0.288 | 0.282 | excellent | 3 | 0.5 | 0.5 | 4 | 31.25 | 2.665 | 106 | 11.5 | 3.625 | 2.5 | 3.44 | 1.33 | 2.11 | 160 | 73 | 87 | 76 | 8 | 2.2 | 1.33 | 0.87 | 139 | 5 | 14 | 6 | 0.125 | 0.125 | 0.25 | 0 | 0 | 0 | 0 | true | true | true | false | true | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 47.2 | 41.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_Cr2FeMoO4 | Cr2FeMoO4 | trimetallic_oxide | 3 | Cr, Fe, Mo, O | -2.48 | 0.076 | 1.31 | 0.337 | 0.372 | good | 2 | 0.5 | 0.5 | 4 | 18.5 | 2.63375 | 101.625 | 11.25 | 3.125 | 2.625 | 3.44 | 1.66 | 1.78 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.66 | 0.5 | 130.25 | 5.25 | 16 | 6 | 0.375 | 0.125 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 55.2 | 25.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_NiWO2 | NiWO2 | bimetallic_oxide | 2 | Ni, O, W | -3.25 | 0.094 | 0.68 | 0.344 | 0.268 | good | 2 | 0.5 | 0.5 | 3 | 29.5 | 2.7875 | 102.25 | 12 | 3.5 | 3 | 3.44 | 1.91 | 1.53 | 139 | 73 | 66 | 74 | 8 | 2.36 | 1.91 | 0.45 | 131.5 | 6 | 12 | 8 | 0.25 | 0 | 0.25 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Hexagonal | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 59.8 | 49.9 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Cu2ReIrO4 | Cu2ReIrO4 | trimetallic_oxide | 3 | Cu, Ir, O, Re | -3.66 | 0.401 | 1.05 | 0.319 | 0.245 | excellent | 3 | 0.5 | 0.5 | 4 | 30.25 | 2.7075 | 102.625 | 12.75 | 3.5 | 4 | 3.44 | 1.9 | 1.54 | 137 | 73 | 64 | 77 | 8 | 2.2 | 1.9 | 0.3 | 132.25 | 8 | 22 | 10 | 0.25 | 0 | 0.25 | 0 | 0 | 0 | 0 | true | false | true | true | false | false | false | false | false | Tetragonal | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 34.7 | 18.3 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_HfReO3 | HfReO3 | bimetallic_oxide | 2 | Hf, O, Re | -3.4 | 0.047 | 0.9 | 0.279 | 0.277 | excellent | 3 | 0.6 | 0.4 | 3 | 34.2 | 2.704 | 103 | 11.8 | 3.6 | 1.4 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 75 | 8 | 1.9 | 1.3 | 0.6 | 148 | 3.5 | 7 | 5 | 0 | 0 | 0.4 | 0 | 0 | 0 | 0 | false | false | true | false | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 37.1 | 61.1 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Rh2HfO4 | Rh2HfO4 | bimetallic_oxide | 2 | Hf, O, Rh | -2.84 | 0.462 | 1.28 | 0.274 | 0.304 | good | 2 | 0.571429 | 0.428571 | 3 | 27.714286 | 2.802857 | 102.714286 | 12.285714 | 3.428571 | 2.571429 | 3.44 | 1.3 | 2.14 | 159 | 73 | 86 | 72 | 8 | 2.28 | 1.3 | 0.98 | 142.333333 | 6 | 10 | 8 | 0 | 0.285714 | 0.142857 | 0 | 0 | 0 | 0 | false | true | true | false | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 51.7 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_CrRuAgO4 | CrRuAgO4 | trimetallic_oxide | 3 | Ag, Cr, O, Ru | -2.65 | 0.113 | 1.16 | 0.453 | 0.283 | good | 2 | 0.571429 | 0.428571 | 4 | 21 | 2.792857 | 99.714286 | 12.714286 | 3.142857 | 3.142857 | 3.44 | 1.66 | 1.78 | 144 | 73 | 71 | 47 | 8 | 2.2 | 1.66 | 0.54 | 135.333333 | 7.333333 | 22 | 10 | 0.142857 | 0.285714 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 25.5 | 46 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | OER | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_NiPdBi2O4 | NiPdBi2O4 | trimetallic_oxide | 3 | Bi, Ni, O, Pd | -3.04 | 0.039 | 0.8 | 0.298 | 0.297 | good | 2 | 0.5 | 0.5 | 4 | 34 | 2.73875 | 104.875 | 14.25 | 3.625 | 4.75 | 3.44 | 1.91 | 1.53 | 143 | 73 | 70 | 83 | 8 | 2.2 | 1.91 | 0.29 | 136.75 | 9.5 | 28 | 10 | 0.125 | 0.125 | 0.25 | 0.25 | 0 | 0 | 0 | true | true | true | true | false | true | false | false | false | Monoclinic | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 23 | 45.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | HER|OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
oxide_TiCuO4 | TiCuO4 | bimetallic_oxide | 2 | Cu, O, Ti | -2.49 | 0.111 | 1.3 | 0.31 | 0.325 | good | 2 | 0.666667 | 0.333333 | 3 | 13.833333 | 2.866667 | 94.5 | 13.166667 | 2.666667 | 2 | 3.44 | 1.54 | 1.9 | 147 | 73 | 74 | 29 | 8 | 1.9 | 1.54 | 0.36 | 137.5 | 6 | 12 | 10 | 0.333333 | 0 | 0 | 0 | 0 | 0 | 0 | true | false | false | true | true | false | false | false | false | Cubic | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 40.3 | 37 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_MnMoO3 | MnMoO3 | bimetallic_oxide | 2 | Mn, Mo, O | -2.74 | 0.418 | 1.29 | 0.305 | 0.319 | good | 2 | 0.6 | 0.4 | 3 | 18.2 | 2.806 | 97 | 12.2 | 3 | 2 | 3.44 | 1.55 | 1.89 | 139 | 73 | 66 | 42 | 8 | 2.16 | 1.55 | 0.61 | 133 | 5 | 10 | 5 | 0.2 | 0.2 | 0 | 0 | 0 | 0 | 0 | true | true | false | false | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 48.5 | 11.2 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | false | true | HER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Jain et al., APL Materials 2013 (Materials Project) | DFT (PBE); spinel and mixed oxide structures |
oxide_Ni2RuAgO4 | Ni2RuAgO4 | trimetallic_oxide | 3 | Ag, Ni, O, Ru | -2.63 | 0.053 | 0.69 | 0.365 | 0.213 | good | 2 | 0.5 | 0.5 | 4 | 22.375 | 2.71375 | 102.25 | 12.875 | 3.25 | 4.125 | 3.44 | 1.91 | 1.53 | 144 | 73 | 71 | 47 | 8 | 2.2 | 1.91 | 0.29 | 131.5 | 8.25 | 25 | 10 | 0.25 | 0.25 | 0 | 0 | 0 | 0 | 0 | true | true | false | true | false | false | false | false | false | Orthorhombic | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 35.7 | 33.8 | Generated + Physics-informed estimation | Based on OC22 (Chanussot et al., 2022), MP (Jain et al., 2013), and Sabatier principle | https://opencatalystproject.org/ | DFT-inspired physics-based estimation | VASP (reference) | true | true | OER|seawater_splitting | Chanussot et al., ACS Catal. 2022 (OC22), arXiv:2206.08917 | Suntivich et al., Science 2011 (OER volcano) | DFT (PBE); ternary oxide phase diagram from MP |
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file:///app/README.md
Generated by ML Intern
This dataset repository was generated by ML Intern, an agent for machine learning research and development on the Hugging Face Hub.
- Try ML Intern: https://smolagents-ml-intern.hf.space
- Source code: https://github.com/huggingface/ml-intern
Usage
from datasets import load_dataset
dataset = load_dataset("ANBU963/oxide-electrocatalyst-ml-dataset")
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