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VASP
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DFT-rPBE
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -246.86142127, "hash": "13239341673587873047103991308729000067544787277467821444658768226321297612551332176565850526598001609639701748434229003239069672615379805456968613222701903", "id": "MD_1323934167358787304710399"}
|
MD_1323934167358787304710399
| 2025-04-16T15:43:10 |
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|
PO_1946352634595712757273411
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{"ads_id": 46, "ads_symbols": "*CHOHCH2", "adsorption_site": [[4.72, 3.52, 18.27]], "anomaly": 1, "bulk_id": 3536, "bulk_mpid": "mp-1188018", "bulk_symbols": "Zr6Al2", "class": 0, "frame_number": "181", "miller_index": [1, 0, 1], "shift": 0.126, "system_id": "random1304760", "top": true, "hash": "9484171596105296375869910762610786618968217494036419438515474833374321641625509590149180647398077623135734496477293123904077956849794661227280662914623282", "id": "MD_9484171596105296375869910"}
|
MD_9484171596105296375869910
|
[
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"frame:181",
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] |
[
"OC20_IS2RES_val_ood_cat__file_random1304760__config_181"
] |
[
"DS_ava2xqam2xfi_0"
] | 2024-11-04T16:19:23 |
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|
CO_1145677622183707607498645
|
OC20_IS2RES_val_ood_cat
|
[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
|
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
|
10.60732/3c47e0d4
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DS_ava2xqam2xfi_0
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OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
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C2H2OSe96W48
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C2H2OSe96W48
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| 1 |
VASP
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DFT-rPBE
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[
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CO_6618513852423610708051387
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OC20_IS2RES_val_ood_cat
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[
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"Siddharth Goyal",
"Thibaut Lavril",
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"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
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"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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DFT-rPBE
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[
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CO_3074795239932509499944672
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OC20_IS2RES_val_ood_cat
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[
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"Brandon Wood",
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"Zachary Ulissi"
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OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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VASP
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DFT-rPBE
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -474.84308279000004, "hash": "13187752348652164287010157166268348436708600349327913229638050941646101686688286325403831416021347902087375145916258996388158685776843600130742622093234506", "id": "MD_1318775234865216428701015"}
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MD_1318775234865216428701015
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PO_1007509882207997129726568
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{"ads_id": 26, "ads_symbols": "CH2*CO", "adsorption_site": [[8.15, 5.64, 21.63]], "anomaly": 0, "bulk_id": 695, "bulk_mpid": "mp-21255", "bulk_symbols": "Fe4Ge4", "class": 1, "frame_number": "171", "miller_index": [2, 2, 1], "shift": 0.102, "system_id": "random746169", "top": true, "hash": "1886848977117443840377762249732136518827744864851321622736568244258131297102861776863848356647804572981035868158178072929476484629952306970128954260790423", "id": "MD_1886848977117443840377762"}
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[
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[
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CO_1455355921150970440820141
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OC20_IS2RES_val_ood_cat
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[
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"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
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"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
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OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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] | 55 | 5,151,015 | 5,151,015 | 411,767,380 | 5,151,015 | 5,151,015 | 0 | 0 | 0 | 5,151,015 | -411.121066 | 109,186.924918 | 0 | 2025-06-28T07:46:35 |
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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DS_ava2xqam2xfi_0
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VASP
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DFT-rPBE
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MD_9620819001824553703034880
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[
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CO_1215639940255803727122868
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OC20_IS2RES_val_ood_cat
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[
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OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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DS_ava2xqam2xfi_0
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OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
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MD_4221509689303423683267940
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PO_1029406684815546303614718
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[
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OC20_IS2RES_val_ood_cat
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[
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"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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DFT-rPBE
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -314.26269183, "hash": "354881549534462860201500859988337190905424248855576946955362969962294363720333829454245587495846352037422519760993886687215332984747258960319381061695394", "id": "MD_3548815495344628602015008"}
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MD_3548815495344628602015008
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PO_9257547915319595890887032
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[
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OC20_IS2RES_val_ood_cat
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[
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"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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[
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[
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OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -226.02591669999998, "hash": "3600513015274257730204984962848775034085800988250054610160763789159004074428377899949751766362224690447871896279289110592110355146676563004468406405536176", "id": "MD_3600513015274257730204984"}
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MD_3600513015274257730204984
| 2025-04-16T17:44:15 |
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PO_1309542074804182705090316
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{"ads_id": 32, "ads_symbols": "*COHCOH", "adsorption_site": [[8.84, 5.1, 25.3]], "anomaly": 1, "bulk_id": 6318, "bulk_mpid": "mp-865671", "bulk_symbols": "Y2ZnIn", "class": 0, "frame_number": "123", "miller_index": [1, 1, 1], "shift": 0.125, "system_id": "random465015", "top": false, "hash": "358973009574633623514681210199307014814280831136618828115102903199694983283926936609616273153619147541336855137359895505623344483492808056605148899118263", "id": "MD_3589730095746336235146812"}
|
MD_3589730095746336235146812
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[
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"materials_project_id:mp-865671",
"file:random465015.extxyz"
] |
[
"OC20_IS2RES_val_ood_cat__file_random465015__config_123"
] |
[
"DS_ava2xqam2xfi_0"
] | 2024-11-04T14:38:28 |
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CO_1620038226596243479741290
|
OC20_IS2RES_val_ood_cat
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[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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] | 55 | 5,151,015 | 5,151,015 | 411,767,380 | 5,151,015 | 5,151,015 | 0 | 0 | 0 | 5,151,015 | -411.121066 | 109,186.924918 | 0 | 2025-06-28T07:46:35 |
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
|
10.60732/3c47e0d4
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|
DS_ava2xqam2xfi_0
|
OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
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H2Cd36OZr12
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Cd36H2OZr12
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A36B12C2D
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VASP
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DFT-rPBE
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] | null | null | null | null | null | -116.112006 | null | 1.145651 | 0.170027 |
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -115.83170182, "hash": "2426286201741384070218614946327683846951296717955830068530506082746467416955180585324634165905171285330618425265680701546794301187771206945708199297218996", "id": "MD_2426286201741384070218614"}
|
MD_2426286201741384070218614
| 2025-04-16T18:14:52 |
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PO_1202574493811795583516263
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{"ads_id": 3, "ads_symbols": "*OH2", "adsorption_site": [[0.0, 3.02, 26.9]], "anomaly": 0, "bulk_id": 2563, "bulk_mpid": "mp-11313", "bulk_symbols": "ZrCd3", "class": 0, "frame_number": "114", "miller_index": [2, 1, 0], "shift": 0.083, "system_id": "random1322301", "top": false, "hash": "723567679840579846635293541418715259102393993702876681034389285511248147540929536993238944791755596701831969999350129848551019975913027307888981045082751", "id": "MD_7235676798405798466352935"}
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MD_7235676798405798466352935
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[
"file:random1322301.extxyz",
"frame:114",
"open_catalyst_id:random1322301",
"materials_project_id:mp-11313"
] |
[
"OC20_IS2RES_val_ood_cat__file_random1322301__config_114"
] |
[
"DS_ava2xqam2xfi_0"
] | 2024-11-04T16:20:22 |
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|
CO_6994503703411374685216785
|
OC20_IS2RES_val_ood_cat
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[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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"Ti",
"Tl",
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] | 55 | 5,151,015 | 5,151,015 | 411,767,380 | 5,151,015 | 5,151,015 | 0 | 0 | 0 | 5,151,015 | -411.121066 | 109,186.924918 | 0 | 2025-06-28T07:46:35 |
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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10.60732/3c47e0d4
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DS_ava2xqam2xfi_0
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OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
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C2H4Ga32Mn32O2
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CGa16H2Mn16O
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A16B16C2DE
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VASP
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DFT-rPBE
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] | null | null | null | null | null | -366.758953 | null | 2.086886 | 0.668023 |
{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -368.82628915, "hash": "6588119678657288561939834581607657249798899771681357465624682189722704463632431758851844306058348437069433382916094468895701169640869150581065577063601427", "id": "MD_6588119678657288561939834"}
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MD_6588119678657288561939834
| 2025-04-16T21:43:25 |
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PO_2317707970983954373373707
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{"ads_id": 50, "ads_symbols": "*COHCH2OH", "adsorption_site": [[2.41, 4.13, 20.82]], "anomaly": 0, "bulk_id": 3003, "bulk_mpid": "mp-1221639", "bulk_symbols": "MnGa", "class": 0, "frame_number": "8", "miller_index": [2, -1, 2], "shift": 0.125, "system_id": "random2440064", "top": true, "hash": "9154467167221733691848540642069015304836796410360514618943984664343975710827261670171473077346029723445296428956103103057485675232920765941050105498010458", "id": "MD_9154467167221733691848540"}
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MD_9154467167221733691848540
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[
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[
"DS_ava2xqam2xfi_0"
] | 2024-11-04T18:39:16 |
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|
CO_6978573883807870926986818
|
OC20_IS2RES_val_ood_cat
|
[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
|
[
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -461.52709974, "hash": "4517338760914045993728458602403779879402979447904252062295808724594519988441918564852262667213033885605638341079255007805031599213900131136225432965169317", "id": "MD_4517338760914045993728458"}
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MD_4517338760914045993728458
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PO_3355785229775985669955791
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{"ads_id": 38, "ads_symbols": "*CHCHOH", "adsorption_site": [[2.19, 2.56, 21.81]], "anomaly": 0, "bulk_id": 6547, "bulk_mpid": "mp-972970", "bulk_symbols": "ScSiRh2", "class": 1, "frame_number": "81", "miller_index": [2, 1, 1], "shift": 0.062, "system_id": "random1068207", "top": true, "hash": "2567850587887478856359942302301012900805015264867053447143429457296207725353817424608989679511036804660398895450690980142652540516669631428449122663803236", "id": "MD_2567850587887478856359942"}
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[
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CO_4531596242543098449989933
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OC20_IS2RES_val_ood_cat
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[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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[
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[
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OC20_IS2RES_val_ood_cat
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[
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"Brandon Wood",
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OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
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VASP
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DFT-rPBE
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{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -525.66703042, "hash": "12880076390821414257792386882347887912749585542713016861197168707973590042493859647140440337861089113995790048716227026819547926837984014041744444714628574", "id": "MD_1288007639082141425779238"}
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MD_1288007639082141425779238
| 2025-04-16T20:11:54 |
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PO_1198112988585647474008055
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{"ads_id": 38, "ads_symbols": "*CHCHOH", "adsorption_site": [[10.71, 8.85, 23.95]], "anomaly": 0, "bulk_id": 1437, "bulk_mpid": "mp-571", "bulk_symbols": "TiNi", "class": 0, "frame_number": "183", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random1302915", "top": true, "hash": "8995761927139971222898392895269430581783081455370123127378984242905414229869397053557470615766538395351806163378436258807042343139536871689131467015430469", "id": "MD_8995761927139971222898392"}
|
MD_8995761927139971222898392
|
[
"file:random1302915.extxyz",
"materials_project_id:mp-571",
"open_catalyst_id:random1302915",
"frame:183"
] |
[
"OC20_IS2RES_val_ood_cat__file_random1302915__config_183"
] |
[
"DS_ava2xqam2xfi_0"
] | 2024-11-04T16:19:19 |
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|
CO_6146806192361708370172171
|
OC20_IS2RES_val_ood_cat
|
[
"Lowik Chanussot",
"Abhishek Das",
"Siddharth Goyal",
"Thibaut Lavril",
"Muhammed Shuaibi",
"Morgane Riviere",
"Kevin Tran",
"Javier Heras-Domingo",
"Caleb Ho",
"Weihua Hu",
"Aini Palizhati",
"Anuroop Sriram",
"Brandon Wood",
"Junwoong Yoon",
"Devi Parikh",
"C. Lawrence Zitnick",
"Zachary Ulissi"
] |
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
|
[
"Ag",
"Al",
"As",
"Au",
"Bi",
"C",
"Ca",
"Cd",
"Cl",
"Co",
"Cr",
"Cs",
"Cu",
"Fe",
"Ga",
"Ge",
"H",
"Hf",
"Hg",
"In",
"Ir",
"K",
"Mn",
"Mo",
"N",
"Na",
"Nb",
"Ni",
"O",
"Os",
"P",
"Pb",
"Pd",
"Pt",
"Rb",
"Re",
"Rh",
"Ru",
"S",
"Sb",
"Sc",
"Se",
"Si",
"Sn",
"Sr",
"Ta",
"Tc",
"Te",
"Ti",
"Tl",
"V",
"W",
"Y",
"Zn",
"Zr"
] | 55 | 5,151,015 | 5,151,015 | 411,767,380 | 5,151,015 | 5,151,015 | 0 | 0 | 0 | 5,151,015 | -411.121066 | 109,186.924918 | 0 | 2025-06-28T07:46:35 |
[
[
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[
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2024
|
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CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1021/acscatal.0c04525', 'source-data': 'https://fair-chem.github.io/core/datasets/oc20.html', 'other': None}
|
10.60732/3c47e0d4
|
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|
DS_ava2xqam2xfi_0
|
OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
|
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 IS2RES val ood cat. ColabFit, 2024. https://doi.org/10.60732/3c47e0d4
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_ava2xqam2xfi_0
Dataset Name
OC20 IS2RES val ood cat
Description
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://fair-chem.github.io/core/datasets/oc20.html
License
CC-BY-4.0
Number of unique molecular configurations
5151015
Number of atoms
411767380
Elements included
Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy, adsorption energy, atomic forces
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