Ray PR

jarvis_leaderboard/contributions/ray/AI-SinglePropertyPrediction-exfoliation_energy-dft_3d-test-mae.csv

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+id,target,prediction
+JVASP-12918, 27.170000, 310.862305
+JVASP-2035, 82.290001, 85.105095
+JVASP-13942, 87.809998, 98.717201
+JVASP-278, 144.320007, 136.092529
+JVASP-10173, 33.700001, 96.565483
+JVASP-5176, 75.370003, 85.064049
+JVASP-12158, 52.450001, 145.465012
+JVASP-29611, 55.660000, 63.863289
+JVASP-3837, 40.040001, 37.553864
+JVASP-35791, 96.239998, 313.518341
+JVASP-12027, 42.070000, 45.878876
+JVASP-28440, 111.610001, 114.664177
+JVASP-47333, 128.710007, 88.181107
+JVASP-35647, 91.099998, 298.902435
+JVASP-4243, 111.230003, 126.689384
+JVASP-29701, 42.099998, 91.976921
+JVASP-30460, 173.800003, 158.217697
+JVASP-29780, 77.459999, 228.962784
+JVASP-122, 93.470001, 100.147408
+JVASP-30453, 38.110001, 25.310081
+JVASP-317, 89.720001, 63.697311
+JVASP-12080, 70.269997, 64.356659
+JVASP-290, 82.339996, 64.398537
+JVASP-14047, 88.290001, 87.106255
+JVASP-589, 96.410004, 68.326057
+JVASP-29370, 45.650002, 80.739281
+JVASP-25144, 111.760002, 116.965782
+JVASP-12103, 84.629997, 177.615433
+JVASP-13787, 36.369999, 56.568386
+JVASP-29496, 110.989998, 135.899963
+JVASP-12179, 60.310001, 72.460426
+JVASP-12101, 72.769997, 126.046661
+JVASP-29569, 75.199997, 80.300102
+JVASP-52376, 85.580002, 60.130711
+JVASP-4056, 51.830002, 55.839287
+JVASP-12111, 72.199997, 65.318291
+JVASP-78893, 0.950000, 61.817139
+JVASP-2853, 94.139999, 120.324394
+JVASP-12097, 44.980000, 54.044098
+JVASP-28347, 903.940002, 330.901855
+JVASP-57, 80.239998, 77.485321
+JVASP-28431, 71.669998, 51.577644
+JVASP-2026, 73.589996, 102.491768
+JVASP-5365, 69.519997, 64.176193
+JVASP-4852, 75.370003, 86.125526
+JVASP-30462, 86.860001, 103.703224
+JVASP-603, 92.339996, 80.517677
+JVASP-12015, 76.129997, 166.077927
+JVASP-3906, 76.010002, 70.273491
+JVASP-29642, 98.400002, 59.277843
+JVASP-4999, 50.570000, 75.283340
+JVASP-8689, 76.849998, 63.404236
+JVASP-5485, 84.260002, 90.079491
+JVASP-5362, 93.980003, 118.725548
+JVASP-8304, 59.610001, 59.491142
+JVASP-45, 85.559998, 67.834572
+JVASP-58999, 234.050003, 95.277824
+JVASP-30173, 33.869999, 68.594437
+JVASP-60702, 88.809998, 97.935890
+JVASP-1927, 71.730003, 45.936462
+JVASP-3039, 232.850006, 264.781555
+JVASP-19033, 278.160004, 149.574738
+JVASP-8658, 34.509998, 20.239647
+JVASP-837, 265.609985, 296.384644
+JVASP-29593, 89.180000, 184.774780
+JVASP-5191, 124.349998, 105.263275
+JVASP-3822, 139.050003, 564.620911
+JVASP-5581, 94.870003, 97.721390
+JVASP-56984, 178.970001, 75.632729
+JVASP-29339, 74.059998, 75.143761
+JVASP-26626, 36.439999, 116.457451
+JVASP-39, 626.820007, 706.093079
+JVASP-13030, 98.570000, 126.840363
+JVASP-3537, 93.949997, 96.408813
+JVASP-3792, 81.290001, 98.424759
+JVASP-2733, 173.220001, 127.706459
+JVASP-4364, 54.290001, 88.872673
+JVASP-29480, 78.639999, 68.040833
+JVASP-28375, 55.480000, 57.978493
+JVASP-590, 88.519997, 69.161125
+JVASP-4741, 226.220001, 171.349869

jarvis_leaderboard/contributions/ray/metadata.json

@@ -0,0 +1,87 @@
+{
+    "model_name": "ALIGNN",
+    "project_url": "https://www.nature.com/articles/s41524-021-00650-1",
+    "date_submitted": "01-14-2023",
+    "author_email": "[email protected]",
+    "database_version": "12-12-2022",
+    "team_name": "ALIGNN",
+    "time_taken_seconds": {
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+        "AI-SinglePropertyClass-mbj_bandgap-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyClass-n_powerfact-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyClass-optb88vdw_bandgap-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyClass-p_Seebeck-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyClass-slme-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyClass-spillage-dft_3d-test-acc.csv.zip": "",
+        "AI-SinglePropertyPrediction-alpha-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-avg_elec_mass-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-avg_hole_mass-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-bandgap-qmof-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-Band_gap_HSE-snumat-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-bulk_modulus_kv-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-Cv-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-dfpt_piezo_max_dielectric-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-dfpt_piezo_max_dij-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-ead-tinnet_N-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-ehull-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-encut-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-energy_per_atom-qe_tb-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-epsx-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-epsy-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-epsz-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-exfoliation_energy-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-e_form-megnet-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-formation_energy_peratom-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-f_enp-qe_tb-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-gap-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-gappbe-megnet-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-H-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-HOMO-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-HSE_decomp_energy-halide_peroskites-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-HSE_gap-halide_peroskites-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-indir_gap-qe_tb-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-kpoint_length_unit-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-lcd-hmof-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-LUMO-qm9_std_jctc-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-magmom_oszicar-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-max_co2_adsp-hmof-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-max_efg-dft_3d-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-mepsx-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-mepsy-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-mepsz-dft_3d-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-n_powerfact-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-n_Seebeck-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-optb88vdw_bandgap-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-optb88vdw_total_energy-dft_3d-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-ph_heat_capacity-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-pld-hmof-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-relaxed_energy-ocp_all-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-shear_modulus_gv-dft_3d-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-slme-dft_3d-test-mae.csv.zip": "",
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+        "AI-SinglePropertyPrediction-surface_area_m2cm3-hmof-test-mae.csv.zip": "",
+        "AI-SinglePropertyPrediction-surface_area_m2g-hmof-test-mae.csv.zip": "",
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+        "AI-Spectra-ph_dos-edos_pdos-test-multimae.csv.zip": ""
+    },
+    "language": "python",
+    "os": "linux",
+    "software_used": "jarvis-tools,numpy,scipy,torch,alignn",
+    "hardware_used": "nisaba-cluster at NIST, V100 Tesla GPU",
+    "git_url": [
+        "https://github.com/usnistgov/alignn"
+    ]
+}