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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
list
atomization_energy
float64
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
C2H4Al8OZr24
Al8C2H4OZr24
A24B8C4D2E
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[ "Al", "C", "H", "O", "Zr" ]
[ 0.20512820512820512, 0.05128205128205128, 0.10256410256410256, 0.02564102564102564, 0.6153846153846154 ]
5
39
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-rPBE
-4.96965
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null
null
null
null
null
-251.831071
null
1.090897
0.241927
{"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
1946352634595712757273411777627278850151952249297013907130078016068921713677761742309989829690490486809488289458816345579974405437337247176375349035204655
PO_1946352634595712757273411
{"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
[ "open_catalyst_id:random1304760", "file:random1304760.extxyz", "frame:181", "materials_project_id:mp-1188018" ]
[ "OC20_IS2RES_val_ood_cat__file_random1304760__config_181" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:19:23
11456776221837076074986457443697349020334860799680896573143312396302326792416631136403741906869433627999748336797711942192366695583958740414559916075974416
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.
[ "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
[ [ 1, 1, 1 ] ]
[ 3 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H2OSe96W48
C2H2OSe96W48
A96B48C2D2E
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[ "C", "H", "O", "Se", "W" ]
[ 0.013422818791946308, 0.013422818791946308, 0.006711409395973154, 0.6442953020134228, 0.3221476510067114 ]
5
149
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3
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1
VASP
DFT-rPBE
-2.424047
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null
null
null
null
null
-950.89528
null
2.728583
0.502946
{"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": -948.47123248, "hash": "9073611788376569466101411293797733715999356131069745647238341230060389026544667249351136228884901351654783738064445861786180076116098511906469263250843233", "id": "MD_9073611788376569466101411"}
MD_9073611788376569466101411
2025-04-17T17:45:49
2698790827708838474759359383180385480972818091609978282010499348401573631059623217436689477197171768627079938712334680118954862635683662709359472744667666
PO_2698790827708838474759359
{"ads_id": 26, "ads_symbols": "CH2*CO", "adsorption_site": [[6.05, 37.54, 24.66]], "anomaly": 0, "bulk_id": 1288, "bulk_mpid": "mp-1028698", "bulk_symbols": "W4Se8", "class": 2, "frame_number": "81", "miller_index": [2, -1, 2], "shift": 0.156, "system_id": "random556537", "top": true, "hash": "7505751358665132838683465024162110207131952834036394944615382059285868961487220248872198292427674773898434245647676737765354265734233744600628034363607382", "id": "MD_7505751358665132838683465"}
MD_7505751358665132838683465
[ "file:random556537.extxyz", "open_catalyst_id:random556537", "frame:81", "materials_project_id:mp-1028698" ]
[ "OC20_IS2RES_val_ood_cat__file_random556537__config_81" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T14:47:03
6618513852423610708051387124254624055826029820300946336302886690690817361876744073857285625009926455159924059079942188722616788743766863677021747586219638
CO_6618513852423610708051387
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
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.016504680385318528, 0.026507444567367137, 0.024939896890326767, 0.02865535633250016, 0.0069857573467815735, 0.01838490946028799, 0.01764771653354377, 0.011498628181766122, 0.01597297726692192, 0.012702953789102965, 0.01625980668988398, 0.0035206989927176846, 0.02684679879207527, 0.018822236477304247, 0.042330038382350735, 0.030099071956598406, 0.03933875480860091, 0.006596680873555355, 0.008411181089672523, 0.013590984307693338, 0.012388705972775211, 0.009134516677838832, 0.011462007991016675, 0.015317080240790322, 0.03227594910505053, 0.0058865857708301226, 0.018589549274155712, 0.044007983342439605, 0.01299905543756283, 0.0023231199129955366, 0.023072211305324865, 0.006496255240033827, 0.05033456511295285, 0.007221028533148983, 0.0014465546056610895, 0.0016815805079071586, 0.01494561322463183, 0.012609743394437899, 0.030214931061319138, 0.016189611717178764, 0.013583861353951836, 0.07453361652882752, 0.010153558059892943, 0.01343263276464493, 0.011719094892849453, 0.018747087251059082, 0.003222445643945861, 0.01583702429269652, 0.025892888844181877, 0.005080390292208188, 0.018961968284131686, 0.004887261832153873, 0.013950361973792095, 0.010565528527296164, 0.0452190579059468 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H3Ga30O2Pd78
C2Ga30H3O2Pd78
A78B30C3D2E2
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 6, 1, 1, 1, 8, 8 ]
[ "C", "Ga", "H", "O", "Pd" ]
[ 0.017391304347826087, 0.2608695652173913, 0.02608695652173913, 0.017391304347826087, 0.6782608695652174 ]
5
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1
VASP
DFT-rPBE
2.608041
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null
null
null
null
null
-517.355417
null
2.669047
0.312722
{"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": -519.96345799, "hash": "7558714556526496374817426008625731663911969049526835487912142744865267902216271925249145314405923540297111892063529081270618856613990060178488639157806157", "id": "MD_7558714556526496374817426"}
MD_7558714556526496374817426
2025-04-16T21:43:25
2735161183720776311984238261853593766868009621060597262891372337128381900856293131537234896608734918270418795665435189054674792615409684366171691765528399
PO_2735161183720776311984238
{"ads_id": 42, "ads_symbols": "*COHCHOH", "adsorption_site": [[1.33, 5.72, 23.13]], "anomaly": 1, "bulk_id": 293, "bulk_mpid": "mp-31485", "bulk_symbols": "Ga5Pd13", "class": 0, "frame_number": "13", "miller_index": [1, 1, 2], "shift": 0.04, "system_id": "random1436605", "top": false, "hash": "306412167401009120842993057612904269896094246594853762011601964636809552694655276422846902801630602360500630405653345304832885826567581751915853188263680", "id": "MD_3064121674010091208429930"}
MD_3064121674010091208429930
[ "materials_project_id:mp-31485", "frame:13", "file:random1436605.extxyz", "open_catalyst_id:random1436605" ]
[ "OC20_IS2RES_val_ood_cat__file_random1436605__config_13" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:32:56
307479523993250949994467232392690151095131032163623352870127230912159128181940603142881703114923023077052176460838895684499383581381230170747885101313750
CO_3074795239932509499944672
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
[ [ 1, 1, 1 ] ]
[ 3 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H2Fe40Ge40O
C2Fe40Ge40H2O
A40B40C2D2E
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 6, 6, 1, 1, 8 ]
[ "C", "Fe", "Ge", "H", "O" ]
[ 0.023529411764705882, 0.47058823529411764, 0.47058823529411764, 0.023529411764705882, 0.011764705882352941 ]
5
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1
VASP
DFT-rPBE
-3.754409
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null
null
null
null
null
-478.597492
null
1.912931
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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"}
MD_1318775234865216428701015
2025-04-17T18:37:27
10075098822079971297265682175406589971052875697935085642465770688871925950167639435920427810441263175200081733724926401921771642461049678031399769288237805
PO_1007509882207997129726568
{"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"}
MD_1886848977117443840377762
[ "frame:171", "open_catalyst_id:random746169", "file:random746169.extxyz", "materials_project_id:mp-21255" ]
[ "OC20_IS2RES_val_ood_cat__file_random746169__config_171" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T15:03:25
1455355921150970440820141324125228057500886548034687160611098088956815411739975356844506552040462591695124322910684454780687052283835672074705815556536241
CO_1455355921150970440820141
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
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5,151,015
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5,151,015
5,151,015
0
0
0
5,151,015
-411.121066
109,186.924918
0
2025-06-28T07:46:35
[ [ 1, 1, 1 ] ]
[ 3 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H3OSe36W18
C2H3OSe36W18
A36B18C3D2E
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 1, 8 ]
[ "C", "H", "O", "Se", "W" ]
[ 0.03333333333333333, 0.05, 0.016666666666666666, 0.6, 0.3 ]
5
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3
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1
VASP
DFT-rPBE
-1.745428
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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": -372.31659125, "hash": "9620819001824553703034880797140754542949207408823351387894241816046205539298663518580152021611543975133771702300644983017288294258015701114049922655199078", "id": "MD_9620819001824553703034880"}
MD_9620819001824553703034880
2025-04-16T16:01:29
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PO_9991942345733599570879687
{"ads_id": 39, "ads_symbols": "*CCH2OH", "adsorption_site": [[11.4, 7.27, 23.47]], "anomaly": 0, "bulk_id": 967, "bulk_mpid": "mp-1821", "bulk_symbols": "Se4W2", "class": 2, "frame_number": "123", "miller_index": [2, 1, 0], "shift": 0.167, "system_id": "random1461513", "top": true, "hash": "12259442436390361704624938657885343468280428583078922136588942877414158163279501852522987428262689013864430892180004757879082585478096407469866294056771195", "id": "MD_1225944243639036170462493"}
MD_1225944243639036170462493
[ "materials_project_id:mp-1821", "open_catalyst_id:random1461513", "frame:123", "file:random1461513.extxyz" ]
[ "OC20_IS2RES_val_ood_cat__file_random1461513__config_123" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:36:03
12156399402558037271228680676798376028679085314706668789036929137194274305092583513277981602602899226846196481835166825573201362798552351301498519871993465
CO_1215639940255803727122868
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" ]
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2025-06-28T07:46:35
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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
CH4Hg16N2OSr48
CH4Hg16N2OSr48
A48B16C4D2EF
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 7, 7, 8, 1, 1, 1, 1, 6 ]
[ "C", "H", "Hg", "N", "O", "Sr" ]
[ 0.013888888888888888, 0.05555555555555555, 0.2222222222222222, 0.027777777777777776, 0.013888888888888888, 0.6666666666666666 ]
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1
VASP
DFT-rPBE
-3.082324
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null
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null
null
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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": -115.10512781, "hash": "4221509689303423683267940187739952409433679214129151723947784072034632848714567378326452931058806897041479070764937670515143203252676186549451780778963743", "id": "MD_4221509689303423683267940"}
MD_4221509689303423683267940
2025-04-16T15:44:22
10294066848155463036147187134518465252851068655155326175617246411199568026592007297132650748035144966272965179015848279854529546783709721334273862727213166
PO_1029406684815546303614718
{"ads_id": 60, "ads_symbols": "*OHNNCH3", "adsorption_site": [[9.35, 7.57, 23.45]], "anomaly": 1, "bulk_id": 2375, "bulk_mpid": "mp-1105844", "bulk_symbols": "Sr12Hg4", "class": 0, "frame_number": "189", "miller_index": [2, 2, 1], "shift": 0.0, "system_id": "random1333244", "top": true, "hash": "9228346076944538883617811764579554296048763524025734863110564263140667518961139712909988708506383780182572090516145821828411477682318641621768343361746570", "id": "MD_9228346076944538883617811"}
MD_9228346076944538883617811
[ "materials_project_id:mp-1105844", "frame:189", "open_catalyst_id:random1333244", "file:random1333244.extxyz" ]
[ "OC20_IS2RES_val_ood_cat__file_random1333244__config_189" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:23:16
8567290351904420787464294204873646627732917816525923248816406573485987301264067680036124262104471572268156957137168136483681314409418328410079258897896134
CO_8567290351904420787464294
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" ]
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5,151,015
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109,186.924918
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2025-06-28T07:46:35
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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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MD_3548815495344628602015008
2025-04-16T21:22:14
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PO_9257547915319595890887032
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MD_9822768513650823345799324
[ "materials_project_id:mp-1048", "file:random1369470.extxyz", "open_catalyst_id:random1369470", "frame:181" ]
[ "OC20_IS2RES_val_ood_cat__file_random1369470__config_181" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:26:33
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CO_6788301754968550079453518
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" ]
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2025-06-28T07:46:35
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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
C2H3Bi16OY16
Bi16C2H3OY16
A16B16C3D2E
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[ "Bi", "C", "H", "O", "Y" ]
[ 0.42105263157894735, 0.05263157894736842, 0.07894736842105263, 0.02631578947368421, 0.42105263157894735 ]
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MD_6133912665987349115505375
2025-04-16T15:45:17
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PO_4302666821359446743820810
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MD_3786900964389013553067433
[ "open_catalyst_id:random90803", "frame:9", "materials_project_id:mp-23241", "file:random90803.extxyz" ]
[ "OC20_IS2RES_val_ood_cat__file_random90803__config_9" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T14:36:01
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CO_1229720079167262995400596
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" ]
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2025-06-28T07:46:35
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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
C2H2In12O2Y24Zn12
CHIn6OY12Zn6
A12B6C6DEF
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[ "C", "H", "In", "O", "Y", "Zn" ]
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6
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1
VASP
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": -226.02591669999998, "hash": "3600513015274257730204984962848775034085800988250054610160763789159004074428377899949751766362224690447871896279289110592110355146676563004468406405536176", "id": "MD_3600513015274257730204984"}
MD_3600513015274257730204984
2025-04-16T17:44:15
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PO_1309542074804182705090316
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MD_3589730095746336235146812
[ "frame:123", "open_catalyst_id:random465015", "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
1620038226596243479741290357250421115963102186044147017219753747131523787287468064270892853428529167601850831786464706456828899272562937517753056909373548
CO_1620038226596243479741290
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" ]
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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
H2Cd36OZr12
Cd36H2OZr12
A36B12C2D
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[ "Cd", "H", "O", "Zr" ]
[ 0.7058823529411765, 0.0392156862745098, 0.0196078431372549, 0.23529411764705882 ]
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1
VASP
DFT-rPBE
-0.280304
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null
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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": -115.83170182, "hash": "2426286201741384070218614946327683846951296717955830068530506082746467416955180585324634165905171285330618425265680701546794301187771206945708199297218996", "id": "MD_2426286201741384070218614"}
MD_2426286201741384070218614
2025-04-16T18:14:52
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PO_1202574493811795583516263
{"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"}
MD_7235676798405798466352935
[ "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
6994503703411374685216785986110198633297501520985088717529105687104921273008069610031058759218356150160737871823366036691111385936723619761446927644644707
CO_6994503703411374685216785
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" ]
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109,186.924918
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2025-06-28T07:46:35
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[ 3 ]
2024
[ 0.016504680385318528, 0.026507444567367137, 0.024939896890326767, 0.02865535633250016, 0.0069857573467815735, 0.01838490946028799, 0.01764771653354377, 0.011498628181766122, 0.01597297726692192, 0.012702953789102965, 0.01625980668988398, 0.0035206989927176846, 0.02684679879207527, 0.018822236477304247, 0.042330038382350735, 0.030099071956598406, 0.03933875480860091, 0.006596680873555355, 0.008411181089672523, 0.013590984307693338, 0.012388705972775211, 0.009134516677838832, 0.011462007991016675, 0.015317080240790322, 0.03227594910505053, 0.0058865857708301226, 0.018589549274155712, 0.044007983342439605, 0.01299905543756283, 0.0023231199129955366, 0.023072211305324865, 0.006496255240033827, 0.05033456511295285, 0.007221028533148983, 0.0014465546056610895, 0.0016815805079071586, 0.01494561322463183, 0.012609743394437899, 0.030214931061319138, 0.016189611717178764, 0.013583861353951836, 0.07453361652882752, 0.010153558059892943, 0.01343263276464493, 0.011719094892849453, 0.018747087251059082, 0.003222445643945861, 0.01583702429269652, 0.025892888844181877, 0.005080390292208188, 0.018961968284131686, 0.004887261832153873, 0.013950361973792095, 0.010565528527296164, 0.0452190579059468 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H4Ga32Mn32O2
CGa16H2Mn16O
A16B16C2DE
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 6, 6, 1, 1, 1, 1, 8, 8 ]
[ "C", "Ga", "H", "Mn", "O" ]
[ 0.027777777777777776, 0.4444444444444444, 0.05555555555555555, 0.4444444444444444, 0.027777777777777776 ]
5
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3
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1
VASP
DFT-rPBE
2.067336
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null
null
null
null
null
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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"}
MD_6588119678657288561939834
2025-04-16T21:43:25
2317707970983954373373707038040910680942959923160461493640140918844140933738098603945767676379695864126493944095385266596333118181689969017633124987892850
PO_2317707970983954373373707
{"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"}
MD_9154467167221733691848540
[ "open_catalyst_id:random2440064", "frame:8", "file:random2440064.extxyz", "materials_project_id:mp-1221639" ]
[ "OC20_IS2RES_val_ood_cat__file_random2440064__config_8" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T18:39:16
6978573883807870926986818512745571690870042803365951150079677194787252965963306338687195260525967815027984056325469994909597180631882264884913950884735577
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.
[ "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
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5,151,015
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0
5,151,015
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109,186.924918
0
2025-06-28T07:46:35
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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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
C2H3ORh32Sc16Si16
C2H3ORh32Sc16Si16
A32B16C16D3E2F
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[ "C", "H", "O", "Rh", "Sc", "Si" ]
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1
VASP
DFT-rPBE
-3.116778
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null
null
null
null
null
-464.643878
null
1.956108
0.426655
{"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"}
MD_4517338760914045993728458
2025-04-16T18:26:59
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PO_3355785229775985669955791
{"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"}
MD_2567850587887478856359942
[ "frame:81", "file:random1068207.extxyz", "materials_project_id:mp-972970", "open_catalyst_id:random1068207" ]
[ "OC20_IS2RES_val_ood_cat__file_random1068207__config_81" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T15:24:23
4531596242543098449989933971338291250475413504624643081065050241662173177352654501249215759835702621930738316643505782606698894864624026327465862177009634
CO_4531596242543098449989933
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
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5,151,015
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0
0
5,151,015
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109,186.924918
0
2025-06-28T07:46:35
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[ 3 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
In16K16NSe32
In16K16NSe32
A32B16C16D
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[ "In", "K", "N", "Se" ]
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3
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1
VASP
DFT-rPBE
4.210415
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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": -200.888145345, "hash": "2953358018910100953198608453984289967431987982730674812055512115744269283767051926646953177572023613555189363594054663333119319709784817792957498078803265", "id": "MD_2953358018910100953198608"}
MD_2953358018910100953198608
2025-04-16T16:26:45
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PO_4493009919487196585299704
{"ads_id": 77, "ads_symbols": "*N", "adsorption_site": [[3.62, 3.6, 26.22]], "anomaly": 0, "bulk_id": 5857, "bulk_mpid": "mp-1120779", "bulk_symbols": "K2In2Se4", "class": 2, "frame_number": "106", "miller_index": [0, 0, 1], "shift": 0.062, "system_id": "random1276443", "top": true, "hash": "9753863407846854273381042395648994636066557599631324307135818286849732301528192281968220772520946343269649656301996645283183159846704991063328391640216970", "id": "MD_9753863407846854273381042"}
MD_9753863407846854273381042
[ "frame:106", "file:random1276443.extxyz", "open_catalyst_id:random1276443", "materials_project_id:mp-1120779" ]
[ "OC20_IS2RES_val_ood_cat__file_random1276443__config_106" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T16:18:52
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CO_5536834881537392435351969
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" ]
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2025-06-28T07:46:35
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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
C2H6N2ORe48Sc10
C2H6N2ORe48Sc10
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[ "C", "H", "N", "O", "Re", "Sc" ]
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1
VASP
DFT-rPBE
-3.632073
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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": -658.66828592, "hash": "3575671069143825954065375650025841466472380000241836130007850658588021879470416965804899924663302616312825763727824155064513076707683652377372259003873137", "id": "MD_3575671069143825954065375"}
MD_3575671069143825954065375
2025-04-16T18:05:53
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PO_3610745196089516116683764
{"ads_id": 59, "ads_symbols": "*ONN(CH3)2", "adsorption_site": [[1.59, 2.8, 25.87]], "anomaly": 1, "bulk_id": 3725, "bulk_mpid": "mp-11558", "bulk_symbols": "Sc5Re24", "class": 0, "frame_number": "74", "miller_index": [1, 0, 0], "shift": 0.116, "system_id": "random1990221", "top": false, "hash": "9900274986744840755273434882487898468903607732255021249381785009438236851962778662427923896759940046954254217085195306093013749483834573003990680524833535", "id": "MD_9900274986744840755273434"}
MD_9900274986744840755273434
[ "frame:74", "materials_project_id:mp-11558", "file:random1990221.extxyz", "open_catalyst_id:random1990221" ]
[ "OC20_IS2RES_val_ood_cat__file_random1990221__config_74" ]
[ "DS_ava2xqam2xfi_0" ]
2024-11-04T17:25:57
1302447541626513287631435005281799282101774533690561078964911615302432533269231343351138069175417697074931464385785722214090930713990543172187773394760328
CO_1302447541626513287631435
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" ]
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2025-06-28T07:46:35
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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
C2H3Ni40OTi40
C2H3Ni40OTi40
A40B40C3D2E
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 6, 6, 1, 1, 1, 8 ]
[ "C", "H", "Ni", "O", "Ti" ]
[ 0.023255813953488372, 0.03488372093023256, 0.46511627906976744, 0.011627906976744186, 0.46511627906976744 ]
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1
VASP
DFT-rPBE
-2.63405
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null
null
null
null
null
-528.30108
null
0.999113
0.250853
{"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"}
MD_1288007639082141425779238
2025-04-16T20:11:54
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PO_1198112988585647474008055
{"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
6146806192361708370172171039099614598238230358758350589356889494822366569932602143856340773266439201506530100058061378845453568587357343524870509321810369
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
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5,151,015
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5,151,015
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109,186.924918
0
2025-06-28T07:46:35
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.016504680385318528, 0.026507444567367137, 0.024939896890326767, 0.02865535633250016, 0.0069857573467815735, 0.01838490946028799, 0.01764771653354377, 0.011498628181766122, 0.01597297726692192, 0.012702953789102965, 0.01625980668988398, 0.0035206989927176846, 0.02684679879207527, 0.018822236477304247, 0.042330038382350735, 0.030099071956598406, 0.03933875480860091, 0.006596680873555355, 0.008411181089672523, 0.013590984307693338, 0.012388705972775211, 0.009134516677838832, 0.011462007991016675, 0.015317080240790322, 0.03227594910505053, 0.0058865857708301226, 0.018589549274155712, 0.044007983342439605, 0.01299905543756283, 0.0023231199129955366, 0.023072211305324865, 0.006496255240033827, 0.05033456511295285, 0.007221028533148983, 0.0014465546056610895, 0.0016815805079071586, 0.01494561322463183, 0.012609743394437899, 0.030214931061319138, 0.016189611717178764, 0.013583861353951836, 0.07453361652882752, 0.010153558059892943, 0.01343263276464493, 0.011719094892849453, 0.018747087251059082, 0.003222445643945861, 0.01583702429269652, 0.025892888844181877, 0.005080390292208188, 0.018961968284131686, 0.004887261832153873, 0.013950361973792095, 0.010565528527296164, 0.0452190579059468 ]
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
11033432957887446580894405267458322809992243780161975868050132669250358698582860110973643896285922870100651325278055721960809672133351464057328504277957207
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
End of preview. Expand in Data Studio

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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