Adding new contribution by angel-gao_alignn_test

jarvis_leaderboard/contributions/alignn_test/metadata.json

@@ -0,0 +1 @@
+{"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/run.sh

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+#!/bin/bash
+pip install alignn
+python run.py
+python run_ocp10k.py
+python run_100k_pre.py
+python run_halide_perovskites.py

jarvis_leaderboard/contributions/alignn_test/run.sh.1

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+#!/bin/bash
+pip install alignn
+python run.py
+python run_ocp10k.py
+python run_100k_pre.py
+python run_halide_perovskites.py

jarvis_leaderboard/contributions/vasp_pbe_teamX/ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv

@@ -0,0 +1,55 @@
+id,target,prediction
+JVASP-1002,1.17,-100
+JVASP-104,3.4,2.023
+JVASP-113,5.5,3.622
+JVASP-1130,14.2,9.479
+JVASP-1145,8.5,5.326
+JVASP-116,7.83,5.131
+JVASP-1174,1.52,0.085
+JVASP-1180,0.72,0
+JVASP-1183,1.42,0.331
+JVASP-1189,0.24,0
+JVASP-1192,1.85,0.455
+JVASP-1198,2.39,1.057
+JVASP-1201,3.4,0.729
+JVASP-1216,2.17,0.644
+JVASP-1267,3.08,1.605
+JVASP-1294,3.58,1.915
+JVASP-1300,4.78,2.945
+JVASP-1312,2.1,1.515
+JVASP-1315,3.88,2.148
+JVASP-1327,2.5,1.794
+JVASP-1393,2.35,1.482
+JVASP-1405,7,3.742
+JVASP-1408,1.69,1.322
+JVASP-1453,3,2.064
+JVASP-17,6.2,4.46
+JVASP-1702,3.84,2.086
+JVASP-1954,3.25,0.925
+JVASP-23,1.61,0.498
+JVASP-299,0.9,0.708
+JVASP-30,3.5,1.943
+JVASP-32,8.8,6.43
+JVASP-39,6.19,4.474
+JVASP-5,3.3,1.769
+JVASP-54,1.29,0.922
+JVASP-57,1.11,0.906
+JVASP-72,1.38,0.718
+JVASP-75,1.23,1.046
+JVASP-7630,1.46,1.415
+JVASP-7678,2.47,2.117
+JVASP-7762,3.6,2.495
+JVASP-7844,4.9,3.545
+JVASP-7860,0.36,0.185
+JVASP-8003,2.5,0.993
+JVASP-8082,3.3,1.814
+JVASP-8158,2.42,1.62
+JVASP-8169,3.28,1.786
+JVASP-8566,2.91,0.629
+JVASP-8583,2.71,0.792
+JVASP-890,0.74,0
+JVASP-91,5.5,4.457
+JVASP-9147,5.7,4.123
+JVASP-95,2.5,1.056
+JVASP-96,2.82,1.224
+JVASP-97,0.42,0

jarvis_leaderboard/contributions/vasp_pbe_teamX/metadata.json

@@ -0,0 +1,97 @@
+{
+    "model_name": "ALIGNN",
+    "project_url": "https://www.nature.com/articles/s41524-020-00440-1",
+    "date_submitted": "01-14-2023",
+    "author_email": "[email protected]",
+    "database_version": "12-12-2022",
+    "team_name": "JARVIS",
+    "time_taken_seconds": {
+        "ES-SinglePropertyPrediction-bandgap-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1002_Si-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_104_TiO2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1130_LiF-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_113_ZrO2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1145_KCl-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_116_MgO-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1174_GaAs-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1180_InN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1183_InP-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1189_InSb-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1192_CdSe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1198_ZnTe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1201_CuCl-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1216_Cu2O-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1267_BaTe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1294_BaSe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1300_MgS-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1312_BP-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1315_BaS-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1327_AlP-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1393_GaP-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1405_CaO-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1408_AlSb-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1453_AlCuO2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1702_ZnS-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_17_BN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_1954_AgCl-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_23_CdTe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_299_SnSe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_30_GaN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_32_Al2O3-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_39_AlN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_54_MoS2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_57_MoSe2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_5_TiO2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_72_WS2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_75_WSe2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_7630_BAs-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_7678_MgSe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_7762_MgTe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_7844_AlN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_7860_SnTe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8003_CdS-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8082_SrTiO3-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8158_SiC-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8169_GaN-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8566_AgI-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_8583_AgBr-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_890_Ge-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_9147_HfO2-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_91_C-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_95_CdS-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_96_ZnSe-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bandgap_JVASP_97_InAs-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_1002_Si-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_1130_LiF-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_116_MgO-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_1174_GaAs-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_14604_Ba-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_14606_Ag-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_14813_Rb-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_182_SiC-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_20326_NaF-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_21208_Sr-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_23862_NaCl-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_23864_LiCl-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_25065_Li-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_25114_K-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_25180_Ca-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_816_Al-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_867_Cu-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_890_Ge-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_91_C-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_963_Pd-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-bulk_modulus_JVASP_984_Rh-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-cubic_lattice_param_a-dft_3d-test-mae.csv.zip": "",
+        "ES-SinglePropertyPrediction-ef-vacancydb-test-mae.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/jarvis",
+        "https://github.com/usnistgov/alignn"
+    ]
+}

jarvis_leaderboard/contributions/vasp_pbe_teamX/run.sh

@@ -0,0 +1,2 @@
+#!/bin/bash
+python prepare.py