diff --git a/lambench/metrics/results/barplot.json b/lambench/metrics/results/barplot.json index 14b95bde..28b9594c 100644 --- a/lambench/metrics/results/barplot.json +++ b/lambench/metrics/results/barplot.json @@ -1,41 +1,38 @@ { "Molecules": { - "DPA-2.4-7M": 0.17, - "DPA-3.0-7M": 0.14, - "DPA-3.1-3M": 0.15, - "MACE-MP-0": 0.35, - "MACE-MPA-0": 0.32, + "DPA-2.4-7M": 0.18, + "DPA-3.1-3M": 0.16, + "MACE-MP-0": 0.36, + "MACE-MPA-0": 0.34, "Orb-v2": 0.22, - "Orb-v3": 0.18, - "SevenNet-l3i5": 0.24, - "SevenNet-MF-ompa": 0.24, - "MatterSim-v1-5M": 0.25, - "GRACE-2L-OAM": 0.24 + "Orb-v3": 0.19, + "SevenNet-l3i5": 0.25, + "SevenNet-MF-ompa": 0.25, + "MatterSim-v1-5M": 0.26, + "GRACE-2L-OAM": 0.25 }, "Inorganic Materials": { "DPA-2.4-7M": 0.2, - "DPA-3.0-7M": 0.17, - "DPA-3.1-3M": 0.17, - "MACE-MP-0": 0.29, + "DPA-3.1-3M": 0.16, + "MACE-MP-0": 0.28, "MACE-MPA-0": 0.21, "Orb-v2": 0.25, "Orb-v3": 0.15, "SevenNet-l3i5": 0.24, "SevenNet-MF-ompa": 0.17, - "MatterSim-v1-5M": 0.19, + "MatterSim-v1-5M": 0.18, "GRACE-2L-OAM": 0.18 }, "Catalysis": { "DPA-2.4-7M": 0.34, - "DPA-3.0-7M": 0.29, - "DPA-3.1-3M": 0.2, + "DPA-3.1-3M": 0.21, "MACE-MP-0": 0.41, - "MACE-MPA-0": 0.39, - "Orb-v2": 0.31, - "Orb-v3": 0.26, + "MACE-MPA-0": 0.38, + "Orb-v2": 0.29, + "Orb-v3": 0.25, "SevenNet-l3i5": 0.49, - "SevenNet-MF-ompa": 0.35, + "SevenNet-MF-ompa": 0.34, "MatterSim-v1-5M": 0.41, - "GRACE-2L-OAM": 0.34 + "GRACE-2L-OAM": 0.33 } } diff --git a/lambench/metrics/results/final_rankings.json b/lambench/metrics/results/final_rankings.json index 27cc6ec9..124fecb0 100644 --- a/lambench/metrics/results/final_rankings.json +++ b/lambench/metrics/results/final_rankings.json @@ -1,8 +1,8 @@ [ { "Model": "DPA-3.1-3M", - "Generalizability-FF Error \u2193": 0.172, - "Generalizability-PC Error \u2193": 0.321, + "Generalizability-FF Error \u2193": 0.175, + "Generalizability-PC Error \u2193": 0.322, "Applicability-Instability \u2193": 0.572, "Applicability-Efficiency \u2191": 0.261 }, @@ -13,27 +13,27 @@ "Applicability-Instability \u2193": 0.0, "Applicability-Efficiency \u2191": 0.39 }, - { - "Model": "DPA-3.0-7M", - "Generalizability-FF Error \u2193": 0.201, - "Generalizability-PC Error \u2193": 0.327, - "Applicability-Instability \u2193": 0.291, - "Applicability-Efficiency \u2191": 0.163 - }, { "Model": "DPA-2.4-7M", - "Generalizability-FF Error \u2193": 0.237, - "Generalizability-PC Error \u2193": 0.341, + "Generalizability-FF Error \u2193": 0.241, + "Generalizability-PC Error \u2193": 0.342, "Applicability-Instability \u2193": 0.039, "Applicability-Efficiency \u2191": 0.617 }, { "Model": "GRACE-2L-OAM", - "Generalizability-FF Error \u2193": 0.253, - "Generalizability-PC Error \u2193": 0.403, + "Generalizability-FF Error \u2193": 0.251, + "Generalizability-PC Error \u2193": 0.404, "Applicability-Instability \u2193": 0.309, "Applicability-Efficiency \u2191": 0.639 }, + { + "Model": "Orb-v2", + "Generalizability-FF Error \u2193": 0.253, + "Generalizability-PC Error \u2193": 0.601, + "Applicability-Instability \u2193": 2.649, + "Applicability-Efficiency \u2191": 1.341 + }, { "Model": "SevenNet-MF-ompa", "Generalizability-FF Error \u2193": 0.255, @@ -41,17 +41,10 @@ "Applicability-Instability \u2193": 0.0, "Applicability-Efficiency \u2191": 0.084 }, - { - "Model": "Orb-v2", - "Generalizability-FF Error \u2193": 0.262, - "Generalizability-PC Error \u2193": 0.6, - "Applicability-Instability \u2193": 2.649, - "Applicability-Efficiency \u2191": 1.341 - }, { "Model": "MatterSim-v1-5M", "Generalizability-FF Error \u2193": 0.283, - "Generalizability-PC Error \u2193": 0.466, + "Generalizability-PC Error \u2193": 0.467, "Applicability-Instability \u2193": 0.0, "Applicability-Efficiency \u2191": 0.393 }, @@ -64,14 +57,14 @@ }, { "Model": "SevenNet-l3i5", - "Generalizability-FF Error \u2193": 0.324, + "Generalizability-FF Error \u2193": 0.326, "Generalizability-PC Error \u2193": 0.397, "Applicability-Instability \u2193": 0.036, "Applicability-Efficiency \u2191": 0.272 }, { "Model": "MACE-MP-0", - "Generalizability-FF Error \u2193": 0.349, + "Generalizability-FF Error \u2193": 0.351, "Generalizability-PC Error \u2193": 0.472, "Applicability-Instability \u2193": 0.089, "Applicability-Efficiency \u2191": 0.269 diff --git a/lambench/metrics/results/radar.json b/lambench/metrics/results/radar.json index 7b634d82..ee7c3a62 100644 --- a/lambench/metrics/results/radar.json +++ b/lambench/metrics/results/radar.json @@ -2,7 +2,6 @@ "legend": { "data": [ "DPA-2.4-7M", - "DPA-3.0-7M", "DPA-3.1-3M", "MACE-MP-0", "MACE-MPA-0", @@ -45,25 +44,17 @@ { "name": "DPA-2.4-7M", "value": [ - 0.83, + 0.8200000000000001, 0.8, 0.6599999999999999 ] }, - { - "name": "DPA-3.0-7M", - "value": [ - 0.86, - 0.83, - 0.71 - ] - }, { "name": "DPA-3.1-3M", "value": [ - 0.85, - 0.83, - 0.8 + 0.84, + 0.84, + 0.79 ], "areaStyle": { "opacity": 0.1 @@ -72,17 +63,17 @@ { "name": "MACE-MP-0", "value": [ - 0.65, - 0.71, + 0.64, + 0.72, 0.5900000000000001 ] }, { "name": "MACE-MPA-0", "value": [ - 0.6799999999999999, + 0.6599999999999999, 0.79, - 0.61 + 0.62 ] }, { @@ -90,21 +81,21 @@ "value": [ 0.78, 0.75, - 0.69 + 0.71 ] }, { "name": "Orb-v3", "value": [ - 0.8200000000000001, + 0.81, 0.85, - 0.74 + 0.75 ] }, { "name": "SevenNet-l3i5", "value": [ - 0.76, + 0.75, 0.76, 0.51 ] @@ -112,25 +103,25 @@ { "name": "SevenNet-MF-ompa", "value": [ - 0.76, + 0.75, 0.83, - 0.65 + 0.6599999999999999 ] }, { "name": "MatterSim-v1-5M", "value": [ - 0.75, - 0.81, + 0.74, + 0.8200000000000001, 0.5900000000000001 ] }, { "name": "GRACE-2L-OAM", "value": [ - 0.76, + 0.75, 0.8200000000000001, - 0.6599999999999999 + 0.6699999999999999 ] } ] diff --git a/lambench/metrics/results/results.json b/lambench/metrics/results/results.json index 09e07507..f85fbe17 100644 --- a/lambench/metrics/results/results.json +++ b/lambench/metrics/results/results.json @@ -73,18 +73,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Cu_MgO_catalysts": { - "energy_rmse": 279.2, - "energy_mae": 215.1, - "energy_rmse_natoms": 3.9, - "energy_mae_natoms": 3.1, - "force_rmse": 123.2, - "force_mae": 83.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "MoS2": { "energy_rmse": 510.7, "energy_mae": 398.6, @@ -97,18 +85,6 @@ "virial_rmse_natoms": 225.0, "virial_mae_natoms": 136.9 }, - "Si_ZEO22": { - "energy_rmse": 1232.6, - "energy_mae": 751.3, - "energy_rmse_natoms": 8.8, - "energy_mae_natoms": 5.3, - "force_rmse": 187.8, - "force_mae": 64.0, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "AIMD-Chig": { "energy_rmse": 440.8, "energy_mae": 344.3, @@ -121,18 +97,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "MD22": { - "energy_rmse": 127.5, - "energy_mae": 90.6, - "energy_rmse_natoms": 1.9, - "energy_mae_natoms": 1.5, - "force_rmse": 124.0, - "force_mae": 81.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "ANI": { "energy_rmse": 314.2, "energy_mae": 235.9, @@ -145,13 +109,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 195.1, + "energy_mae": 131.6, + "energy_rmse_natoms": 2.9, + "energy_mae_natoms": 2.1, + "force_rmse": 149.2, + "force_mae": 112.7, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 295.0, + "energy_mae": 235.5, + "energy_rmse_natoms": 4.1, + "energy_mae_natoms": 3.4, + "force_rmse": 121.8, + "force_mae": 83.6, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 757.7, + "energy_mae": 360.6, + "energy_rmse_natoms": 7.0, + "energy_mae_natoms": 2.9, + "force_rmse": 186.5, + "force_mae": 63.3, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Weighted": { - "energy_mae": 397.1, - "energy_mae_natoms": 6.7, - "energy_rmse": 551.3, - "energy_rmse_natoms": 9.2, - "force_mae": 111.8, - "force_rmse": 171.6, + "energy_mae": 388.2, + "energy_mae_natoms": 6.6, + "energy_rmse": 551.0, + "energy_rmse_natoms": 9.4, + "force_mae": 114.7, + "force_rmse": 174.0, "virial_mae": 3936.5, "virial_mae_natoms": 94.3, "virial_rmse": 7321.5, @@ -191,37 +191,37 @@ } }, "adaptability_results": { - "Matbench_mp_e_form": { - "property_rmse": 0.0632188, - "property_mae": 0.0311199 - }, - "Matbench_mp_gap": { - "property_rmse": 0.5251306, - "property_mae": 0.2851156 - }, "Matbench_jdft2d": { - "property_rmse": 115.4753, - "property_mae": 46.93132 + "property_rmse": 88.24566, + "property_mae": 32.23136 + }, + "Matbench_dielectric": { + "property_rmse": 1.869407, + "property_mae": 0.2917152 }, "Matbench_phonons": { - "property_rmse": 84.54974, - "property_mae": 41.0998 + "property_rmse": 63.84252, + "property_mae": 29.04728 }, - "Matbench_dielectric": { - "property_rmse": 1.8790388, - "property_mae": 0.43114 + "Matbench_log_gvrh": { + "property_rmse": 0.1039108, + "property_mae": 0.0663154 + }, + "Matbench_mp_e_form": { + "property_rmse": 0.0514954, + "property_mae": 0.0247469 }, "Matbench_log_kvrh": { - "property_rmse": 0.1132172, - "property_mae": 0.0620914 + "property_rmse": 0.1032349, + "property_mae": 0.0522625 }, - "Matbench_log_gvrh": { - "property_rmse": 0.118422, - "property_mae": 0.0793934 + "Matbench_mp_gap": { + "property_rmse": 0.468931, + "property_mae": 0.261278 }, "Matbench_perovskites": { - "property_rmse": 0.0861617, - "property_mae": 0.0606332 + "property_rmse": 0.0723644, + "property_mae": 0.0472316 } }, "applicability_results": { @@ -258,265 +258,6 @@ "skip_tasks": [] } }, - "DPA-3.0-7M": { - "generalizability_force_field_results": { - "REANN_CO2_Ni100": { - "energy_rmse": 1974.2, - "energy_mae": 1630.7, - "energy_rmse_natoms": 50.6, - "energy_mae_natoms": 41.8, - "force_rmse": 217.9, - "force_mae": 134.4, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "HPt_NC_2022": { - "energy_rmse": 524.2, - "energy_mae": 298.5, - "energy_rmse_natoms": 6.2, - "energy_mae_natoms": 4.1, - "force_rmse": 103.6, - "force_mae": 76.0, - "virial_rmse": 7189.8, - "virial_mae": 4316.3, - "virial_rmse_natoms": 97.4, - "virial_mae_natoms": 59.6 - }, - "HEA25_S": { - "energy_rmse": 1971.7, - "energy_mae": 1443.0, - "energy_rmse_natoms": 45.2, - "energy_mae_natoms": 33.6, - "force_rmse": 231.7, - "force_mae": 156.9, - "virial_rmse": 6689.2, - "virial_mae": 3482.3, - "virial_rmse_natoms": 159.0, - "virial_mae_natoms": 82.4 - }, - "HEA25_bulk": { - "energy_rmse": 2591.8, - "energy_mae": 1811.4, - "energy_rmse_natoms": 61.3, - "energy_mae_natoms": 43.6, - "force_rmse": 234.9, - "force_mae": 157.0, - "virial_rmse": 8980.5, - "virial_mae": 4613.1, - "virial_rmse_natoms": 210.6, - "virial_mae_natoms": 110.6 - }, - "NequIP_NC_2022": { - "energy_rmse": 142.5, - "energy_mae": 104.9, - "energy_rmse_natoms": 1.0, - "energy_mae_natoms": 0.8, - "force_rmse": 108.1, - "force_mae": 78.7, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "MoS2": { - "energy_rmse": 524.5, - "energy_mae": 422.9, - "energy_rmse_natoms": 22.5, - "energy_mae_natoms": 18.8, - "force_rmse": 150.9, - "force_mae": 102.2, - "virial_rmse": 4725.7, - "virial_mae": 2837.0, - "virial_rmse_natoms": 184.5, - "virial_mae_natoms": 120.8 - }, - "Cu_MgO_catalysts": { - "energy_rmse": 211.0, - "energy_mae": 172.2, - "energy_rmse_natoms": 3.1, - "energy_mae_natoms": 2.5, - "force_rmse": 113.8, - "force_mae": 75.1, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Ca_batteries_CM2021": { - "energy_rmse": 265.3, - "energy_mae": 140.5, - "energy_rmse_natoms": 3.1, - "energy_mae_natoms": 1.5, - "force_rmse": 123.2, - "force_mae": 84.6, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "AIMD-Chig": { - "energy_rmse": 453.2, - "energy_mae": 373.4, - "energy_rmse_natoms": 2.7, - "energy_mae_natoms": 2.2, - "force_rmse": 167.2, - "force_mae": 125.2, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Si_ZEO22": { - "energy_rmse": 1199.3, - "energy_mae": 709.2, - "energy_rmse_natoms": 8.9, - "energy_mae_natoms": 5.2, - "force_rmse": 179.9, - "force_mae": 36.7, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "MD22": { - "energy_rmse": 95.4, - "energy_mae": 71.8, - "energy_rmse_natoms": 1.6, - "energy_mae_natoms": 1.2, - "force_rmse": 82.1, - "force_mae": 53.1, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "ANI": { - "energy_rmse": 240.0, - "energy_mae": 170.2, - "energy_rmse_natoms": 19.5, - "energy_mae_natoms": 12.1, - "force_rmse": 180.3, - "force_mae": 123.6, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Weighted": { - "energy_mae": 357.9, - "energy_mae_natoms": 6.0, - "energy_rmse": 505.0, - "energy_rmse_natoms": 8.5, - "force_mae": 92.4, - "force_rmse": 149.5, - "virial_mae": 3745.0, - "virial_mae_natoms": 90.0, - "virial_rmse": 6721.5, - "virial_rmse_natoms": 156.6 - } - }, - "generalizability_domain_specific_results": { - "phonon_mdr": { - "mae_entropy": 34.926428590311, - "mae_max_freq": 41.27278342281858, - "success_rate": 1.0, - "mae_free_energy": 13.797322398955483, - "mae_heat_capacity": 8.625339810449255 - }, - "elastic": { - "MAE_G_VRH": 11.643360686761149, - "MAE_K_VRH": 13.443255226987946, - "success_rate": 1.0 - }, - "neb": { - "MAE_Ea": 1.3348265703456392, - "MAE_dE": 0.38699152224902256, - "\u00f8_Transfer": 70.29, - "success_rate": 100.0, - "\u00f8_Desorption": 77.17, - "\u00f8_Dissociation": 81.01 - }, - "wiggle150": { - "MAE": 9.568869840685467, - "RMSE": 10.458228796576014 - }, - "torsionnet": { - "MAE": 0.5911240610335244, - "MAEB": 1.0379556785983075, - "RMSE": 0.8443739356802104, - "NABH_h": 214 - } - }, - "adaptability_results": { - "Matbench_jdft2d": { - "property_rmse": 98.8723, - "property_mae": 41.84264 - }, - "Matbench_phonons": { - "property_rmse": 89.92802, - "property_mae": 46.61444 - }, - "Matbench_log_gvrh": { - "property_rmse": 0.1182028, - "property_mae": 0.0779853 - }, - "Matbench_dielectric": { - "property_rmse": 1.983094, - "property_mae": 0.3961886 - }, - "Matbench_log_kvrh": { - "property_rmse": 0.1097516, - "property_mae": 0.0581514 - }, - "Matbench_mp_e_form": { - "property_rmse": 0.05033, - "property_mae": 0.0236268 - }, - "Matbench_mp_gap": { - "property_rmse": 0.511095, - "property_mae": 0.2526736 - }, - "Matbench_perovskites": { - "property_rmse": 0.0728778, - "property_mae": 0.0456035 - } - }, - "applicability_results": { - "nve_md": { - "slope": 0.000215, - "steps": 10000.0, - "momenta_diff": 3e-06, - "simulation_time": 922.083964, - "success_rate": 1.0 - }, - "inference_efficiency": { - "average_time": 613.544325, - "standard_deviation": 6.90769, - "success_rate": 100.0 - } - }, - "model": { - "model_name": "dpa3_250211_v3_0_0_7M", - "model_family": "DP", - "model_type": "DP", - "virtualenv": "registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.9", - "model_metadata": { - "pretty_name": "DPA-3.0-7M", - "num_parameters": 7021990, - "date_added": "2025-04-10 00:00:00", - "packages": { - "deepmd-kit": "P0131" - }, - "model_description": "DP 2025 Q1, 7M parameters" - }, - "show_direct_task": true, - "show_finetune_task": true, - "show_calculator_task": true, - "skip_tasks": [] - } - }, "DPA-3.1-3M": { "generalizability_force_field_results": { "HPt_NC_2022": { @@ -603,30 +344,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Si_ZEO22": { - "energy_rmse": 1159.9, - "energy_mae": 684.0, - "energy_rmse_natoms": 8.5, - "energy_mae_natoms": 4.9, - "force_rmse": 171.8, - "force_mae": 39.4, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Cu_MgO_catalysts": { - "energy_rmse": 236.8, - "energy_mae": 167.6, - "energy_rmse_natoms": 3.2, - "energy_mae_natoms": 2.3, - "force_rmse": 123.2, - "force_mae": 82.7, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "AIMD-Chig": { "energy_rmse": 397.9, "energy_mae": 323.4, @@ -652,24 +369,48 @@ "virial_mae_natoms": null }, "MD22": { - "energy_rmse": 126.5, - "energy_mae": 96.7, - "energy_rmse_natoms": 2.1, - "energy_mae_natoms": 1.7, - "force_rmse": 88.2, - "force_mae": 58.8, + "energy_rmse": 159.6, + "energy_mae": 115.6, + "energy_rmse_natoms": 2.5, + "energy_mae_natoms": 1.9, + "force_rmse": 132.3, + "force_mae": 102.5, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 264.7, + "energy_mae": 192.2, + "energy_rmse_natoms": 3.6, + "energy_mae_natoms": 2.7, + "force_rmse": 120.4, + "force_mae": 81.4, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 669.4, + "energy_mae": 236.9, + "energy_rmse_natoms": 6.5, + "energy_mae_natoms": 2.1, + "force_rmse": 170.3, + "force_mae": 37.4, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 281.1, - "energy_mae_natoms": 4.7, - "energy_rmse": 389.1, + "energy_mae": 264.2, + "energy_mae_natoms": 4.5, + "energy_rmse": 382.5, "energy_rmse_natoms": 6.6, - "force_mae": 86.7, - "force_rmse": 140.4, + "force_mae": 90.2, + "force_rmse": 144.8, "virial_mae": 3408.1, "virial_mae_natoms": 82.1, "virial_rmse": 6254.6, @@ -709,37 +450,37 @@ } }, "adaptability_results": { - "Matbench_jdft2d": { - "property_rmse": 106.85262, - "property_mae": 41.80412 - }, "Matbench_dielectric": { - "property_rmse": 2.0868526, - "property_mae": 0.4377864 + "property_rmse": 1.9280886, + "property_mae": 0.2970048 + }, + "Matbench_log_gvrh": { + "property_rmse": 0.0998097, + "property_mae": 0.0612406 }, "Matbench_phonons": { - "property_rmse": 78.12286, - "property_mae": 41.40868 + "property_rmse": 56.12586, + "property_mae": 25.13246 }, "Matbench_log_kvrh": { - "property_rmse": 0.1116446, - "property_mae": 0.0598695 + "property_rmse": 0.1045054, + "property_mae": 0.0505856 }, - "Matbench_log_gvrh": { - "property_rmse": 0.1194906, - "property_mae": 0.0787192 + "Matbench_mp_gap": { + "property_rmse": 0.315016, + "property_mae": 0.1467218 }, "Matbench_mp_e_form": { - "property_rmse": 0.0518817, - "property_mae": 0.0241872 + "property_rmse": 0.0374357, + "property_mae": 0.0139211 }, - "Matbench_mp_gap": { - "property_rmse": 0.5065548, - "property_mae": 0.2546892 + "Matbench_jdft2d": { + "property_rmse": 92.85506, + "property_mae": 31.28892 }, "Matbench_perovskites": { - "property_rmse": 0.0702369, - "property_mae": 0.0431466 + "property_rmse": 0.0597902, + "property_mae": 0.0347528 } }, "applicability_results": { @@ -826,18 +567,6 @@ "virial_rmse_natoms": 156.7, "virial_mae_natoms": 116.7 }, - "MD22": { - "energy_rmse": 302.4, - "energy_mae": 216.4, - "energy_rmse_natoms": 4.7, - "energy_mae_natoms": 3.6, - "force_rmse": 312.2, - "force_mae": 212.3, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "REANN_CO2_Ni100": { "energy_rmse": 1759.4, "energy_mae": 1446.0, @@ -862,18 +591,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Cu_MgO_catalysts": { - "energy_rmse": 389.0, - "energy_mae": 294.5, - "energy_rmse_natoms": 5.3, - "energy_mae_natoms": 4.2, - "force_rmse": 167.2, - "force_mae": 106.9, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "AIMD-Chig": { "energy_rmse": 975.3, "energy_mae": 782.9, @@ -898,18 +615,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Si_ZEO22": { - "energy_rmse": 1193.5, - "energy_mae": 746.2, - "energy_rmse_natoms": 8.7, - "energy_mae_natoms": 5.3, - "force_rmse": 202.0, - "force_mae": 59.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "NequIP_NC_2022": { "energy_rmse": 221.5, "energy_mae": 171.5, @@ -922,13 +627,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 402.9, + "energy_mae": 271.9, + "energy_rmse_natoms": 6.2, + "energy_mae_natoms": 4.4, + "force_rmse": 351.9, + "force_mae": 246.8, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 359.9, + "energy_mae": 293.6, + "energy_rmse_natoms": 5.2, + "energy_mae_natoms": 4.3, + "force_rmse": 166.2, + "force_mae": 106.0, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 669.1, + "energy_mae": 265.4, + "energy_rmse_natoms": 6.6, + "energy_mae_natoms": 2.2, + "force_rmse": 200.5, + "force_mae": 58.5, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Weighted": { - "energy_mae": 600.2, - "energy_mae_natoms": 10.1, - "energy_rmse": 821.9, + "energy_mae": 561.1, + "energy_mae_natoms": 9.6, + "energy_rmse": 796.9, "energy_rmse_natoms": 14.0, - "force_mae": 176.3, - "force_rmse": 295.7, + "force_mae": 178.1, + "force_rmse": 298.3, "virial_mae": 4265.6, "virial_mae_natoms": 104.1, "virial_rmse": 8122.0, @@ -1075,30 +816,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "MD22": { - "energy_rmse": 334.2, - "energy_mae": 241.7, - "energy_rmse_natoms": 5.4, - "energy_mae_natoms": 4.1, - "force_rmse": 224.2, - "force_mae": 151.0, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Cu_MgO_catalysts": { - "energy_rmse": 378.1, - "energy_mae": 255.3, - "energy_rmse_natoms": 4.9, - "energy_mae_natoms": 3.7, - "force_rmse": 146.1, - "force_mae": 99.2, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "AIMD-Chig": { "energy_rmse": 848.0, "energy_mae": 693.2, @@ -1123,18 +840,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Si_ZEO22": { - "energy_rmse": 1196.7, - "energy_mae": 738.7, - "energy_rmse_natoms": 8.6, - "energy_mae_natoms": 5.3, - "force_rmse": 172.2, - "force_mae": 41.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "NequIP_NC_2022": { "energy_rmse": 131.3, "energy_mae": 104.9, @@ -1147,13 +852,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 450.5, + "energy_mae": 309.4, + "energy_rmse_natoms": 7.1, + "energy_mae_natoms": 5.2, + "force_rmse": 247.2, + "force_mae": 175.0, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 307.8, + "energy_mae": 241.5, + "energy_rmse_natoms": 4.4, + "energy_mae_natoms": 3.5, + "force_rmse": 142.6, + "force_mae": 96.8, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 667.9, + "energy_mae": 229.8, + "energy_rmse_natoms": 6.5, + "energy_mae_natoms": 2.0, + "force_rmse": 170.6, + "force_mae": 39.7, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Weighted": { - "energy_mae": 546.8, - "energy_mae_natoms": 9.1, - "energy_rmse": 756.0, - "energy_rmse_natoms": 12.7, - "force_mae": 136.3, - "force_rmse": 228.5, + "energy_mae": 504.0, + "energy_mae_natoms": 8.5, + "energy_rmse": 725.8, + "energy_rmse_natoms": 12.5, + "force_mae": 137.1, + "force_rmse": 229.7, "virial_mae": 4600.1, "virial_mae_natoms": 110.6, "virial_rmse": 8705.7, @@ -1300,18 +1041,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "MD22": { - "energy_rmse": 198.8, - "energy_mae": 151.5, - "energy_rmse_natoms": 3.4, - "energy_mae_natoms": 2.7, - "force_rmse": 170.6, - "force_mae": 118.2, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "REANN_CO2_Ni100": { "energy_rmse": 26300.8, "energy_mae": 20902.3, @@ -1336,18 +1065,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Cu_MgO_catalysts": { - "energy_rmse": 315.2, - "energy_mae": 188.5, - "energy_rmse_natoms": 4.1, - "energy_mae_natoms": 2.9, - "force_rmse": 84.3, - "force_mae": 56.1, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "ANI": { "energy_rmse": 391.1, "energy_mae": 298.3, @@ -1360,25 +1077,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 203.8, + "energy_mae": 154.7, + "energy_rmse_natoms": 3.4, + "energy_mae_natoms": 2.7, + "force_rmse": 188.2, + "force_mae": 142.2, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 210.3, + "energy_mae": 144.6, + "energy_rmse_natoms": 3.0, + "energy_mae_natoms": 2.2, + "force_rmse": 81.5, + "force_mae": 54.8, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Si_ZEO22": { - "energy_rmse": 1238.4, - "energy_mae": 743.2, - "energy_rmse_natoms": 8.9, - "energy_mae_natoms": 5.4, - "force_rmse": 197.8, - "force_mae": 44.9, + "energy_rmse": 774.6, + "energy_mae": 266.1, + "energy_rmse_natoms": 6.9, + "energy_mae_natoms": 2.3, + "force_rmse": 196.3, + "force_mae": 43.1, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 556.4, - "energy_mae_natoms": 9.5, - "energy_rmse": 834.4, - "energy_rmse_natoms": 13.9, - "force_mae": 120.2, - "force_rmse": 194.1, + "energy_mae": 500.5, + "energy_mae_natoms": 8.6, + "energy_rmse": 777.4, + "energy_rmse_natoms": 13.3, + "force_mae": 121.5, + "force_rmse": 195.0, "virial_mae": 8313.4, "virial_mae_natoms": 201.6, "virial_rmse": 15584.1, @@ -1525,30 +1266,6 @@ "virial_rmse_natoms": 265.9, "virial_mae_natoms": 128.2 }, - "Cu_MgO_catalysts": { - "energy_rmse": 214.5, - "energy_mae": 126.1, - "energy_rmse_natoms": 2.6, - "energy_mae_natoms": 1.8, - "force_rmse": 84.7, - "force_mae": 55.7, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "MD22": { - "energy_rmse": 139.7, - "energy_mae": 101.5, - "energy_rmse_natoms": 2.3, - "energy_mae_natoms": 1.8, - "force_rmse": 149.3, - "force_mae": 101.4, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "AIMD-Chig": { "energy_rmse": 373.9, "energy_mae": 288.4, @@ -1561,18 +1278,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Si_ZEO22": { - "energy_rmse": 1136.4, - "energy_mae": 673.0, - "energy_rmse_natoms": 8.4, - "energy_mae_natoms": 4.9, - "force_rmse": 177.4, - "force_mae": 30.6, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "Ca_batteries_CM2021": { "energy_rmse": 244.9, "energy_mae": 152.3, @@ -1597,13 +1302,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 219.2, + "energy_mae": 149.5, + "energy_rmse_natoms": 3.4, + "energy_mae_natoms": 2.5, + "force_rmse": 170.1, + "force_mae": 127.6, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 153.8, + "energy_mae": 121.5, + "energy_rmse_natoms": 2.2, + "energy_mae_natoms": 1.7, + "force_rmse": 81.1, + "force_mae": 53.2, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 656.7, + "energy_mae": 214.1, + "energy_rmse_natoms": 6.6, + "energy_mae_natoms": 1.9, + "force_rmse": 176.2, + "force_mae": 29.0, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Weighted": { - "energy_mae": 368.1, - "energy_mae_natoms": 6.1, - "energy_rmse": 521.6, + "energy_mae": 344.5, + "energy_mae_natoms": 5.8, + "energy_rmse": 503.2, "energy_rmse_natoms": 8.7, - "force_mae": 99.3, - "force_rmse": 169.9, + "force_mae": 100.4, + "force_rmse": 171.0, "virial_mae": 2310.4, "virial_mae_natoms": 56.5, "virial_rmse": 4458.8, @@ -1738,30 +1479,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "MD22": { - "energy_rmse": 157.1, - "energy_mae": 115.8, - "energy_rmse_natoms": 2.5, - "energy_mae_natoms": 2.0, - "force_rmse": 205.5, - "force_mae": 136.6, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Cu_MgO_catalysts": { - "energy_rmse": 316.1, - "energy_mae": 232.7, - "energy_rmse_natoms": 4.2, - "energy_mae_natoms": 3.3, - "force_rmse": 161.4, - "force_mae": 103.5, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "ANI": { "energy_rmse": 411.3, "energy_mae": 308.5, @@ -1810,25 +1527,49 @@ "virial_rmse_natoms": 438.6, "virial_mae_natoms": 167.3 }, + "MD22": { + "energy_rmse": 225.4, + "energy_mae": 156.9, + "energy_rmse_natoms": 3.5, + "energy_mae_natoms": 2.6, + "force_rmse": 227.9, + "force_mae": 163.2, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 302.9, + "energy_mae": 244.9, + "energy_rmse_natoms": 4.2, + "energy_mae_natoms": 3.5, + "force_rmse": 158.8, + "force_mae": 101.3, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Si_ZEO22": { - "energy_rmse": 1172.4, - "energy_mae": 710.8, - "energy_rmse_natoms": 8.5, - "energy_mae_natoms": 5.1, - "force_rmse": 169.3, - "force_mae": 32.0, + "energy_rmse": 668.6, + "energy_mae": 215.1, + "energy_rmse_natoms": 6.5, + "energy_mae_natoms": 1.9, + "force_rmse": 167.7, + "force_mae": 29.0, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 480.2, - "energy_mae_natoms": 8.2, - "energy_rmse": 673.3, - "energy_rmse_natoms": 11.4, - "force_mae": 154.8, - "force_rmse": 269.1, + "energy_mae": 447.7, + "energy_mae_natoms": 7.7, + "energy_rmse": 659.8, + "energy_rmse_natoms": 11.5, + "force_mae": 155.6, + "force_rmse": 270.8, "virial_mae": 4567.0, "virial_mae_natoms": 111.1, "virial_rmse": 9463.0, @@ -1987,30 +1728,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Cu_MgO_catalysts": { - "energy_rmse": 266.9, - "energy_mae": 182.0, - "energy_rmse_natoms": 3.3, - "energy_mae_natoms": 2.6, - "force_rmse": 98.2, - "force_mae": 62.3, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "MD22": { - "energy_rmse": 215.8, - "energy_mae": 156.3, - "energy_rmse_natoms": 3.4, - "energy_mae_natoms": 2.6, - "force_rmse": 210.2, - "force_mae": 142.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "Ca_batteries_CM2021": { "energy_rmse": 251.3, "energy_mae": 173.6, @@ -2035,25 +1752,49 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, + "MD22": { + "energy_rmse": 309.1, + "energy_mae": 203.3, + "energy_rmse_natoms": 4.7, + "energy_mae_natoms": 3.3, + "force_rmse": 238.1, + "force_mae": 171.0, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 215.1, + "energy_mae": 179.5, + "energy_rmse_natoms": 3.0, + "energy_mae_natoms": 2.5, + "force_rmse": 95.6, + "force_mae": 60.0, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Si_ZEO22": { - "energy_rmse": 1219.8, - "energy_mae": 740.4, - "energy_rmse_natoms": 8.7, - "energy_mae_natoms": 5.3, - "force_rmse": 175.2, - "force_mae": 31.5, + "energy_rmse": 679.5, + "energy_mae": 221.0, + "energy_rmse_natoms": 6.5, + "energy_mae_natoms": 2.0, + "force_rmse": 173.6, + "force_mae": 28.5, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 493.4, - "energy_mae_natoms": 8.2, - "energy_rmse": 705.1, - "energy_rmse_natoms": 11.6, - "force_mae": 115.3, - "force_rmse": 199.1, + "energy_mae": 455.5, + "energy_mae_natoms": 7.7, + "energy_rmse": 679.6, + "energy_rmse_natoms": 11.5, + "force_mae": 115.7, + "force_rmse": 200.5, "virial_mae": 3109.1, "virial_mae_natoms": 74.9, "virial_rmse": 5752.2, @@ -2188,30 +1929,6 @@ "virial_rmse_natoms": 75.2, "virial_mae_natoms": 45.8 }, - "Si_ZEO22": { - "energy_rmse": 1176.8, - "energy_mae": 690.7, - "energy_rmse_natoms": 8.4, - "energy_mae_natoms": 4.9, - "force_rmse": 184.1, - "force_mae": 35.0, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, - "Cu_MgO_catalysts": { - "energy_rmse": 271.0, - "energy_mae": 202.6, - "energy_rmse_natoms": 3.8, - "energy_mae_natoms": 2.9, - "force_rmse": 115.4, - "force_mae": 75.8, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "Ca_batteries_CM2021": { "energy_rmse": 231.4, "energy_mae": 158.2, @@ -2261,24 +1978,48 @@ "virial_mae_natoms": null }, "MD22": { - "energy_rmse": 188.7, - "energy_mae": 144.3, - "energy_rmse_natoms": 3.2, - "energy_mae_natoms": 2.5, - "force_rmse": 218.7, - "force_mae": 154.0, + "energy_rmse": 232.7, + "energy_mae": 173.5, + "energy_rmse_natoms": 3.7, + "energy_mae_natoms": 2.9, + "force_rmse": 257.2, + "force_mae": 187.6, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 250.0, + "energy_mae": 204.4, + "energy_rmse_natoms": 3.7, + "energy_mae_natoms": 3.0, + "force_rmse": 112.6, + "force_mae": 73.3, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Si_ZEO22": { + "energy_rmse": 752.4, + "energy_mae": 295.5, + "energy_rmse_natoms": 6.7, + "energy_mae_natoms": 2.4, + "force_rmse": 182.6, + "force_mae": 32.4, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 557.7, - "energy_mae_natoms": 9.5, - "energy_rmse": 757.3, - "energy_rmse_natoms": 13.1, - "force_mae": 139.5, - "force_rmse": 234.1, + "energy_mae": 528.0, + "energy_mae_natoms": 9.1, + "energy_rmse": 737.5, + "energy_rmse_natoms": 12.9, + "force_mae": 140.5, + "force_rmse": 236.6, "virial_mae": 3443.9, "virial_mae_natoms": 82.9, "virial_rmse": 6329.2, @@ -2389,18 +2130,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "MD22": { - "energy_rmse": 173.0, - "energy_mae": 128.4, - "energy_rmse_natoms": 2.7, - "energy_mae_natoms": 2.2, - "force_rmse": 217.5, - "force_mae": 151.1, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "HEA25_bulk": { "energy_rmse": 2948.9, "energy_mae": 1993.0, @@ -2425,18 +2154,6 @@ "virial_rmse_natoms": null, "virial_mae_natoms": null }, - "Cu_MgO_catalysts": { - "energy_rmse": 314.7, - "energy_mae": 207.6, - "energy_rmse_natoms": 4.0, - "energy_mae_natoms": 3.0, - "force_rmse": 135.3, - "force_mae": 89.3, - "virial_rmse": null, - "virial_mae": null, - "virial_rmse_natoms": null, - "virial_mae_natoms": null - }, "HPt_NC_2022": { "energy_rmse": 391.7, "energy_mae": 315.0, @@ -2485,25 +2202,49 @@ "virial_rmse_natoms": 200.1, "virial_mae_natoms": 99.4 }, + "MD22": { + "energy_rmse": 235.7, + "energy_mae": 169.2, + "energy_rmse_natoms": 3.5, + "energy_mae_natoms": 2.7, + "force_rmse": 235.9, + "force_mae": 168.7, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, + "Cu_MgO_catalysts": { + "energy_rmse": 249.0, + "energy_mae": 184.8, + "energy_rmse_natoms": 3.3, + "energy_mae_natoms": 2.6, + "force_rmse": 131.8, + "force_mae": 87.4, + "virial_rmse": null, + "virial_mae": null, + "virial_rmse_natoms": null, + "virial_mae_natoms": null + }, "Si_ZEO22": { - "energy_rmse": 1222.6, - "energy_mae": 754.8, - "energy_rmse_natoms": 8.8, - "energy_mae_natoms": 5.4, - "force_rmse": 164.4, - "force_mae": 36.7, + "energy_rmse": 655.2, + "energy_mae": 225.1, + "energy_rmse_natoms": 6.5, + "energy_mae_natoms": 2.0, + "force_rmse": 162.8, + "force_mae": 34.2, "virial_rmse": null, "virial_mae": null, "virial_rmse_natoms": null, "virial_mae_natoms": null }, "Weighted": { - "energy_mae": 460.7, - "energy_mae_natoms": 7.7, - "energy_rmse": 640.2, - "energy_rmse_natoms": 10.7, - "force_mae": 122.4, - "force_rmse": 208.6, + "energy_mae": 422.1, + "energy_mae_natoms": 7.1, + "energy_rmse": 611.6, + "energy_rmse_natoms": 10.5, + "force_mae": 122.6, + "force_rmse": 209.4, "virial_mae": 3431.8, "virial_mae_natoms": 82.9, "virial_rmse": 6294.8, diff --git a/lambench/metrics/results/scatter.json b/lambench/metrics/results/scatter.json index 41e5d1a9..93645c94 100644 --- a/lambench/metrics/results/scatter.json +++ b/lambench/metrics/results/scatter.json @@ -7,14 +7,6 @@ "std": 0.55, "generalizability error": 0.24 }, - { - "name": "DPA-3.0-7M", - "family": "DP", - "nparams": 7021990, - "efficiency": 613.54, - "std": 6.91, - "generalizability error": 0.2 - }, { "name": "DPA-3.1-3M", "family": "DP", @@ -45,7 +37,7 @@ "nparams": 25161727, "efficiency": 74.56, "std": 5.03, - "generalizability error": 0.26 + "generalizability error": 0.25 }, { "name": "Orb-v3", @@ -61,7 +53,7 @@ "nparams": 1171144, "efficiency": 367.9, "std": 80.51, - "generalizability error": 0.32 + "generalizability error": 0.33 }, { "name": "SevenNet-MF-ompa",