Suraj_Test

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

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+id,target,prediction
+JVASP-12918, 27.170000, 317.954315
+JVASP-2035, 82.290001, 85.113525
+JVASP-13942, 87.809998, 104.307281
+JVASP-278, 144.320007, 142.637665
+JVASP-10173, 33.700001, 94.544022
+JVASP-5176, 75.370003, 97.785507
+JVASP-12158, 52.450001, 145.912750
+JVASP-29611, 55.660000, 63.199039
+JVASP-3837, 40.040001, 42.815998
+JVASP-35791, 96.239998, 356.987061
+JVASP-12027, 42.070000, 47.162964
+JVASP-28440, 111.610001, 110.745544
+JVASP-47333, 128.710007, 91.094238
+JVASP-35647, 91.099998, 349.886719
+JVASP-4243, 111.230003, 119.128197
+JVASP-29701, 42.099998, 92.216843
+JVASP-30460, 173.800003, 151.258972
+JVASP-29780, 77.459999, 263.510437
+JVASP-122, 93.470001, 103.763374
+JVASP-30453, 38.110001, 29.121172
+JVASP-317, 89.720001, 60.185822
+JVASP-12080, 70.269997, 67.738739
+JVASP-290, 82.339996, 68.088669
+JVASP-14047, 88.290001, 87.181686
+JVASP-589, 96.410004, 68.865021
+JVASP-29370, 45.650002, 80.634430
+JVASP-25144, 111.760002, 123.886002
+JVASP-12103, 84.629997, 193.212219
+JVASP-13787, 36.369999, 57.993267
+JVASP-29496, 110.989998, 141.069061
+JVASP-12179, 60.310001, 71.887932
+JVASP-12101, 72.769997, 115.927162
+JVASP-29569, 75.199997, 80.968376
+JVASP-52376, 85.580002, 62.178188
+JVASP-4056, 51.830002, 57.612629
+JVASP-12111, 72.199997, 67.603577
+JVASP-78893, 0.950000, 61.147190
+JVASP-2853, 94.139999, 121.988602
+JVASP-12097, 44.980000, 56.908237
+JVASP-28347, 903.940002, 328.942078
+JVASP-57, 80.239998, 77.497780
+JVASP-28431, 71.669998, 54.778522
+JVASP-2026, 73.589996, 99.941528
+JVASP-5365, 69.519997, 60.801460
+JVASP-4852, 75.370003, 84.680206
+JVASP-30462, 86.860001, 97.273422
+JVASP-603, 92.339996, 82.793785
+JVASP-12015, 76.129997, 158.888000
+JVASP-3906, 76.010002, 73.121094
+JVASP-29642, 98.400002, 64.774963
+JVASP-4999, 50.570000, 76.501068
+JVASP-8689, 76.849998, 69.695435
+JVASP-5485, 84.260002, 84.031357
+JVASP-5362, 93.980003, 126.305420
+JVASP-8304, 59.610001, 61.079262
+JVASP-45, 85.559998, 68.026421
+JVASP-58999, 234.050003, 101.888504
+JVASP-30173, 33.869999, 73.021713
+JVASP-60702, 88.809998, 95.116745
+JVASP-1927, 71.730003, 41.771069
+JVASP-3039, 232.850006, 268.555298
+JVASP-19033, 278.160004, 145.729828
+JVASP-8658, 34.509998, 24.219282
+JVASP-837, 265.609985, 292.625427
+JVASP-29593, 89.180000, 195.176346
+JVASP-5191, 124.349998, 103.642113
+JVASP-3822, 139.050003, 564.620178
+JVASP-5581, 94.870003, 91.833122
+JVASP-56984, 178.970001, 85.852722
+JVASP-29339, 74.059998, 76.666023
+JVASP-26626, 36.439999, 113.453583
+JVASP-39, 626.820007, 713.335815
+JVASP-13030, 98.570000, 126.136612
+JVASP-3537, 93.949997, 95.109154
+JVASP-3792, 81.290001, 99.407906
+JVASP-2733, 173.220001, 123.851303
+JVASP-4364, 54.290001, 94.135330
+JVASP-29480, 78.639999, 68.594460
+JVASP-28375, 55.480000, 58.962063
+JVASP-590, 88.519997, 69.774429
+JVASP-4741, 226.220001, 140.962830

jarvis_leaderboard/contributions/alignn_test_suraj/metadata.json

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+{"model_name": "alignn_test", "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": {"AI-SinglePropertyClass-magmom_oszicar-dft_3d-test-acc.csv.zip": "", "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": "", "AI-SinglePropertyPrediction-G-qm9_std_jctc-test-mae.csv.zip": "", "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": "", "AI-SinglePropertyPrediction-mbj_bandgap-dft_3d-test-mae.csv.zip": "", "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": "", "AI-SinglePropertyPrediction-min_co2_adsp-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-mu-qm9_std_jctc-test-mae.csv.zip": "", "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": "", "AI-SinglePropertyPrediction-PBE_decomp_energy-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-PBE_gap-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ph_heat_capacity-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-pld-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-R2-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-Ref_ind-halide_peroskites-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-relaxed_energy-ocp100k-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-relaxed_energy-ocp10k-test-mae.csv.zip": "", "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": "", "AI-SinglePropertyPrediction-spillage-dft_3d-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-surface_area_m2cm3-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-surface_area_m2g-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-U-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-U0-qm9_std_jctc-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-void_fraction-hmof-test-mae.csv.zip": "", "AI-SinglePropertyPrediction-ZPVE-qm9_std_jctc-test-mae.csv.zip": "", "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"]}

jarvis_leaderboard/contributions/alignn_test_suraj/run.sh

@@ -0,0 +1,6 @@
+#!/bin/bash
+pip install alignn
+python run.py
+python run_ocp10k.py
+python run_100k_pre.py
+python run_halide_perovskites.py