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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
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cell
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positions
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pbc
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dimension_types
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nperiodic_dimensions
int32
structure_hash
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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
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property_object_id
string
configuration_metadata
string
configuration_metadata_id
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configuration_labels
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configuration_names
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configuration_dataset_ids
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configuration_last_modified
timestamp[ns]
configuration_hash
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configuration_id
string
dataset_name
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dataset_authors
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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
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dataset_license
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dataset_links
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dataset_doi
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dataset_hash
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dataset_id
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dataset_extended_id
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H2Ge36NRh36Ti36
Ge36H2NRh36Ti36
A36B36C36D2E
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1
VASP
DFT-rPBE
-1.270028
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null
null
null
null
null
-708.814562
null
1.647464
0.415026
{"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": -707.5445334550001, "hash": "6668018653115433141143421401880525906564044555080364530019068994215872916162261012295107415001185335339696530056618446850183876878038307546556843241933160", "id": "MD_6668018653115433141143421"}
MD_6668018653115433141143421
2025-04-16T16:28:19
11186035828374815947400307957121454541247957011987344122881026998503764684987882771730645714293648185935585680620423671811261474755120706650142682483085827
PO_1118603582837481594740030
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[13.85, 4.13, 21.08]], "anomaly": 0, "bulk_id": 8722, "bulk_mpid": "mp-1208205", "bulk_symbols": "Ti6Ge6Rh6", "class": 1, "frame_number": "237", "miller_index": [1, 2, 1], "shift": 0.272, "system_id": "random1945409", "top": true, "hash": "4088493092593451906278413312036905238412944622071010247616884147049121724027015317302619244303605697586338235030860030227817699466960613057990531540914958", "id": "MD_4088493092593451906278413"}
MD_4088493092593451906278413
[ "frame:237", "file:random1945409.extxyz", "open_catalyst_id:random1945409", "materials_project_id:mp-1208205" ]
[ "OC20_IS2RES_val_ood_ads__file_random1945409__config_237" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T13:15:21
5710112114621046511156042413495342423376232068528658697667119671037591903754807074266888881032522571064297843361223240851008547579349573187916446072378343
CO_5710112114621046511156042
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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4,883,196
0
0
0
4,883,196
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55,597.903698
0
2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
1560225388429036885070099451801670231116889795772994673214210671749196702894261510993125017659344466254220816506350672690635383596498386740896297752943817
DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C38H3O2W72
C38H3O2W72
A72B38C3D2
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[ "C", "H", "O", "W" ]
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1
VASP
DFT-rPBE
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null
null
null
null
null
-1,218.525493
null
3.393509
0.634404
{"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": -1215.57045159, "hash": "12350304898576194021188636868089722467779881066723404645841663057596510954503407595153523173383092946844741752973871012721671550043170919977942095196015746", "id": "MD_1235030489857619402118863"}
MD_1235030489857619402118863
2025-04-16T18:28:43
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PO_9543034407765384416007893
{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[1.52, 2.43, 24.9]], "anomaly": 1, "bulk_id": 1640, "bulk_mpid": "mp-684602", "bulk_symbols": "W4C2", "class": 2, "frame_number": "49", "miller_index": [0, 1, 2], "shift": 0.073, "system_id": "random801445", "top": false, "hash": "108460432757636042529096473378297092447108668342796361342520980781599121753314267846124881381215535971969763102430398778765789939598951278183721926763548", "id": "MD_1084604327576360425290964"}
MD_1084604327576360425290964
[ "file:random801445.extxyz", "materials_project_id:mp-684602", "open_catalyst_id:random801445", "frame:49" ]
[ "OC20_IS2RES_val_ood_ads__file_random801445__config_49" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T11:31:43
12114103613583024662171586132379029299456002688482902345776234997194009204140693305840294146231998743151781159471562993520227444586169439943713320881271867
CO_1211410361358302466217158
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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390,308,139
4,883,196
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0
0
0
4,883,196
-413.106399
55,597.903698
0
2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
1560225388429036885070099451801670231116889795772994673214210671749196702894261510993125017659344466254220816506350672690635383596498386740896297752943817
DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C2H8Cu24N2Pd24
CCu12H4NPd12
A12B12C4DE
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "Cu", "H", "N", "Pd" ]
[ 0.03333333333333333, 0.4, 0.13333333333333333, 0.03333333333333333, 0.4 ]
5
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1
VASP
DFT-rPBE
-1.695544
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null
null
null
null
null
-241.411951
null
1.212186
0.326847
{"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": -239.71640754000003, "hash": "4007762801858326408366971317452988711815799492998941564898005392503644089991093228455902922346345546209868251621740853736597013087378485405904573052191258", "id": "MD_4007762801858326408366971"}
MD_4007762801858326408366971
2025-04-16T18:41:25
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PO_1112352713185166151305865
{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[2.02, 2.5, 20.08]], "anomaly": 0, "bulk_id": 3410, "bulk_mpid": "mp-1225656", "bulk_symbols": "CuPd", "class": 0, "frame_number": "16", "miller_index": [1, 1, 0], "shift": 0.125, "system_id": "random602857", "top": true, "hash": "7252768446606250049809668875915095419336888485213759376428940223513378492226325438231857173354859302893157786153309121618926358910372943341837651898749384", "id": "MD_7252768446606250049809668"}
MD_7252768446606250049809668
[ "frame:16", "materials_project_id:mp-1225656", "file:random602857.extxyz", "open_catalyst_id:random602857" ]
[ "OC20_IS2RES_val_ood_ads__file_random602857__config_16" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T11:17:20
3855635394046047039319900997135352497021064774897154556153494710860957870038285226872128824646547346576720114682747985338739915600983315673111685269512889
CO_3855635394046047039319900
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
4,883,196
4,883,196
390,308,139
4,883,196
4,883,196
0
0
0
4,883,196
-413.106399
55,597.903698
0
2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
HNO2S36V36
HNO2S36V36
A36B36C2DE
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 7, 8, 8, 1 ]
[ "H", "N", "O", "S", "V" ]
[ 0.013157894736842105, 0.013157894736842105, 0.02631578947368421, 0.47368421052631576, 0.47368421052631576 ]
5
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[ true, true, true ]
[ 1, 1, 1 ]
3
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1
VASP
DFT-rPBE
0.961568
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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": -509.068548545, "hash": "5386174103840898363314900988886439082004879124320032471177713501423169277025603596895552836556774676516306342258859058748674462435886961677626595627642801", "id": "MD_5386174103840898363314900"}
MD_5386174103840898363314900
2025-04-16T17:16:57
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PO_1085092337325233894490028
{"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[8.25, 2.83, 20.77]], "anomaly": 1, "bulk_id": 1144, "bulk_mpid": "mp-554609", "bulk_symbols": "V2S2", "class": 2, "frame_number": "140", "miller_index": [2, 1, 2], "shift": 0.167, "system_id": "random1722437", "top": true, "hash": "1593615652464755944396384567600068196913272387377240616505132020221079893101559099324868716255388630554472574362939483828174990267418420131939420464678452", "id": "MD_1593615652464755944396384"}
MD_1593615652464755944396384
[ "frame:140", "file:random1722437.extxyz", "open_catalyst_id:random1722437", "materials_project_id:mp-554609" ]
[ "OC20_IS2RES_val_ood_ads__file_random1722437__config_140" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T12:58:06
7122261868933401441576398584125633842505908680357741594149835689114949877331418522031977160790781779135013803090949981615188140174257705879518679639249170
CO_7122261868933401441576398
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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55,597.903698
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2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
HNO2Pd16Sb16Sc16
HNO2Pd16Sb16Sc16
A16B16C16D2EF
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[ "H", "N", "O", "Pd", "Sb", "Sc" ]
[ 0.019230769230769232, 0.019230769230769232, 0.038461538461538464, 0.3076923076923077, 0.3076923076923077, 0.3076923076923077 ]
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1
VASP
DFT-rPBE
3.555506
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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": -288.096901575, "hash": "13381067138935165979761854459085434602663812128373691718745027336543345333650719392879631547156163024448555940940061570292284568141089734453071413964956620", "id": "MD_1338106713893516597976185"}
MD_1338106713893516597976185
2025-04-16T16:29:37
12330070985173965954764116744610565314115192716979851879379472521893624092971983840668409404017482029078962001032400117200993733228597998736937417180541234
PO_1233007098517396595476411
{"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[1.34, 8.71, 23.31]], "anomaly": 0, "bulk_id": 7283, "bulk_mpid": "mp-569779", "bulk_symbols": "ScSbPd", "class": 1, "frame_number": "56", "miller_index": [1, 1, 0], "shift": 0.125, "system_id": "random1470493", "top": true, "hash": "12737399562790081979208199885947544854981907429863933473858830548154533804583890367101203345609043432084824354079799047458361029015689847248667781570765444", "id": "MD_1273739956279008197920819"}
MD_1273739956279008197920819
[ "materials_project_id:mp-569779", "frame:56", "open_catalyst_id:random1470493", "file:random1470493.extxyz" ]
[ "OC20_IS2RES_val_ood_ads__file_random1470493__config_56" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T12:40:10
7322063985873130799252120600575136430994964804166527300326459125892460712657879898260337852369273238947120364474326085560626086315209824963435044233081797
CO_7322063985873130799252120
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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4,883,196
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2025-06-28T06:39:18
[ [ 1, 1, 1 ] ]
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
H2NP64Zn16
H2NP64Zn16
A64B16C2D
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 7, 1, 1 ]
[ "H", "N", "P", "Zn" ]
[ 0.024096385542168676, 0.012048192771084338, 0.7710843373493976, 0.1927710843373494 ]
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1
VASP
DFT-rPBE
-2.963219
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null
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null
null
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null
1.147434
0.327781
{"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": -342.760300255, "hash": "8400711878000131096643035806828204397548995456233115308829941592967220048582572884386372173729683835774161263607715441669827475508864500750385394560233121", "id": "MD_8400711878000131096643035"}
MD_8400711878000131096643035
2025-04-16T18:57:04
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PO_1326076590331696762180721
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[2.99, 4.11, 29.44]], "anomaly": 0, "bulk_id": 2087, "bulk_mpid": "mp-14587", "bulk_symbols": "P16Zn4", "class": 2, "frame_number": "174", "miller_index": [0, 0, 1], "shift": 0.087, "system_id": "random1180666", "top": true, "hash": "7856786509476878828831306303243204127022836396595468255935751071842167478504143410526574725836266323668557354014308481833836914718777149367779969131914854", "id": "MD_7856786509476878828831306"}
MD_7856786509476878828831306
[ "open_catalyst_id:random1180666", "frame:174", "materials_project_id:mp-14587", "file:random1180666.extxyz" ]
[ "OC20_IS2RES_val_ood_ads__file_random1180666__config_174" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T11:48:41
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CO_9318322221565520545732485
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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4,883,196
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0
2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
CHAl12As12O
Al12As12CHO
A12B12CDE
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 6, 1, 8 ]
[ "Al", "As", "C", "H", "O" ]
[ 0.4444444444444444, 0.4444444444444444, 0.037037037037037035, 0.037037037037037035, 0.037037037037037035 ]
5
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[ true, true, true ]
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3
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1
VASP
DFT-rPBE
-1.298629
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null
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1.834421
0.386059
{"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": -111.44829876, "hash": "11209744683438745348990717845124879350950925384412079817615116089215424357717838180961214212863322868701389313758174314566040962666639509220355375493459597", "id": "MD_1120974468343874534899071"}
MD_1120974468343874534899071
2025-04-17T17:45:49
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PO_1730425441497968381906223
{"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[-1.87, 7.1, 18.89]], "anomaly": 0, "bulk_id": 549, "bulk_mpid": "mp-8881", "bulk_symbols": "Al2As2", "class": 1, "frame_number": "80", "miller_index": [1, 0, 2], "shift": 0.07, "system_id": "random1817503", "top": false, "hash": "6133793156406792340200746095313693002893924851533567309771523911522544084359084410366693614605687546201774088339339577903239511204305926819016942970517360", "id": "MD_6133793156406792340200746"}
MD_6133793156406792340200746
[ "open_catalyst_id:random1817503", "frame:80", "file:random1817503.extxyz", "materials_project_id:mp-8881" ]
[ "OC20_IS2RES_val_ood_ads__file_random1817503__config_80" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T13:05:18
7811674899357794620467413819655109460801857339484344823885448519504061209042363608009208303380695763989035823455101774165295473745467081937284682308087889
CO_7811674899357794620467413
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C2H3As24O2Sc36
As24C2H3O2Sc36
A36B24C3D2E2
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[ "As", "C", "H", "O", "Sc" ]
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1
VASP
DFT-rPBE
-7.642697
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null
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0.37612
{"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": -401.3416575, "hash": "1453273346107288076222712046252420905653432369722706071843781929728893832890491734462041719640120764137286426190850981652805013032589635010134001660102820", "id": "MD_1453273346107288076222712"}
MD_1453273346107288076222712
2025-04-16T18:07:55
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PO_9366908602575284551660995
{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[8.93, 3.93, 26.26]], "anomaly": 1, "bulk_id": 2952, "bulk_mpid": "mp-1105852", "bulk_symbols": "Sc12As8", "class": 1, "frame_number": "190", "miller_index": [1, 1, 1], "shift": 0.058, "system_id": "random614708", "top": true, "hash": "1189630859012404820123831412598266872015558611692567812802721505317985549442087059561829479462758186288602877912539374994308372141435836118226671960721387", "id": "MD_1189630859012404820123831"}
MD_1189630859012404820123831
[ "frame:190", "materials_project_id:mp-1105852", "file:random614708.extxyz", "open_catalyst_id:random614708" ]
[ "OC20_IS2RES_val_ood_ads__file_random614708__config_190" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T11:19:38
11728450391823225599938784464758144557859629084967249131792159011277785381676955817191228959997228930891998564496862217374446249077896196203033503674938543
CO_1172845039182322559993878
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
HAu12Cl36NO2
Au12Cl36HNO2
A36B12C2DE
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[ "Au", "Cl", "H", "N", "O" ]
[ 0.23076923076923078, 0.6923076923076923, 0.019230769230769232, 0.019230769230769232, 0.038461538461538464 ]
5
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MD_1309977594932678328849160
2025-04-16T18:16:20
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PO_2710538892077957926471506
{"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[4.93, 7.62, 15.5]], "anomaly": 2, "bulk_id": 2421, "bulk_mpid": "mp-27647", "bulk_symbols": "Cl12Au4", "class": 3, "frame_number": "67", "miller_index": [1, 1, 2], "shift": 0.035, "system_id": "random657383", "top": true, "hash": "5356901854906333823293540071754480970361877824986413980378254691521135253261579362738231753615491807558968398026009696640816211011084534095624391290799768", "id": "MD_5356901854906333823293540"}
MD_5356901854906333823293540
[ "frame:67", "open_catalyst_id:random657383", "file:random657383.extxyz", "materials_project_id:mp-27647" ]
[ "OC20_IS2RES_val_ood_ads__file_random657383__config_67" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T11:22:08
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CO_1596105080716079872535520
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
CHORb24Sb8Se32
CHORb24Sb8Se32
A32B24C8DEF
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[ "C", "H", "O", "Rb", "Sb", "Se" ]
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MD_1212297807436369048517994
2025-04-16T21:14:40
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PO_7505156330433096123431727
{"ads_id": 7, "ads_symbols": "*CHO", "adsorption_site": [[6.94, 13.06, 29.29]], "anomaly": 0, "bulk_id": 10891, "bulk_mpid": "mp-17638", "bulk_symbols": "Se16Rb12Sb4", "class": 2, "frame_number": "279", "miller_index": [1, 1, 0], "shift": 0.2, "system_id": "random457509", "top": false, "hash": "7124503624736702582828569090305550102177051169584541474333544712613194374735578323472433227826131354919652373140276044132891539613762709356950544776527403", "id": "MD_7124503624736702582828569"}
MD_7124503624736702582828569
[ "file:random457509.extxyz", "materials_project_id:mp-17638", "open_catalyst_id:random457509", "frame:279" ]
[ "OC20_IS2RES_val_ood_ads__file_random457509__config_279" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T10:02:25
12535559853754487317733245406517173507046621625190231990304636918198854869127080626566148416473951644804181686293171793646470365178549084612267141695939726
CO_1253555985375448731773324
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
CHGa32Rh16Ru16
CGa32HRh16Ru16
A32B16C16DE
[ 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, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 6, 1 ]
[ "C", "Ga", "H", "Rh", "Ru" ]
[ 0.015151515151515152, 0.48484848484848486, 0.015151515151515152, 0.24242424242424243, 0.24242424242424243 ]
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1
VASP
DFT-rPBE
-0.348668
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null
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null
null
null
-351.403676
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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": -351.05500819, "hash": "6375200833891728900742204158956181389424341018775768019683446650422963112878399584237229745043347286353814525745899246049063715318036188525124100676362260", "id": "MD_6375200833891728900742204"}
MD_6375200833891728900742204
2025-04-16T18:22:24
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PO_7123334234378268998148991
{"ads_id": 6, "ads_symbols": "*CH", "adsorption_site": [[2.45, 6.08, 21.66]], "anomaly": 0, "bulk_id": 4148, "bulk_mpid": "mp-867292", "bulk_symbols": "Ga2RuRh", "class": 0, "frame_number": "33", "miller_index": [1, 1, 0], "shift": 0.125, "system_id": "random223809", "top": true, "hash": "11194042185934570084175176720785633638452218935778104459386298009058604618744565065520341158897633995079846924189530428522803857909462181595248507807479636", "id": "MD_1119404218593457008417517"}
MD_1119404218593457008417517
[ "open_catalyst_id:random223809", "file:random223809.extxyz", "frame:33", "materials_project_id:mp-867292" ]
[ "OC20_IS2RES_val_ood_ads__file_random223809__config_33" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T10:00:13
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CO_5379761051010007407705464
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
1560225388429036885070099451801670231116889795772994673214210671749196702894261510993125017659344466254220816506350672690635383596498386740896297752943817
DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
HMn18NO2Rb12Se24
HMn18NO2Rb12Se24
A24B18C12D2EF
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 7, 8, 8, 1 ]
[ "H", "Mn", "N", "O", "Rb", "Se" ]
[ 0.017241379310344827, 0.3103448275862069, 0.017241379310344827, 0.034482758620689655, 0.20689655172413793, 0.41379310344827586 ]
6
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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": -273.50887089500003, "hash": "11282546444273749962032969321225842962709335679407399623227389540870489724964913714884035449297687843500201711670277519916430277430629998958045271583404359", "id": "MD_1128254644427374996203296"}
MD_1128254644427374996203296
2025-04-16T18:09:29
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PO_9889992953338215881003427
{"ads_id": 80, "ads_symbols": "*ONOH", "adsorption_site": [[3.13, 3.12, 22.69]], "anomaly": 1, "bulk_id": 10884, "bulk_mpid": "mp-4052", "bulk_symbols": "Mn6Se8Rb4", "class": 2, "frame_number": "541", "miller_index": [1, 2, 1], "shift": 0.074, "system_id": "random1585758", "top": true, "hash": "7214199424556945440300425648697856160448478001232464892460690800149507204366137762667716097238646403114246904365520058106144163247424687879013901026023290", "id": "MD_7214199424556945440300425"}
MD_7214199424556945440300425
[ "materials_project_id:mp-4052", "frame:541", "open_catalyst_id:random1585758", "file:random1585758.extxyz" ]
[ "OC20_IS2RES_val_ood_ads__file_random1585758__config_541" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T12:48:04
1816991655520270256740833867139222450753807446211373095258443467074508730212660252550397305583312063501871769993430110066768708830739052322590653780244690
CO_1816991655520270256740833
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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" ]
56
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0
0
0
4,883,196
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55,597.903698
0
2025-06-28T06:39:18
[ [ 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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C2H8Ca16Cd8N2Pt16
CCa8Cd4H4NPt8
A8B8C4D4EF
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 48, 48, 48, 48, 48, 48, 48, 48, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 7, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "Ca", "Cd", "H", "N", "Pt" ]
[ 0.038461538461538464, 0.3076923076923077, 0.15384615384615385, 0.15384615384615385, 0.038461538461538464, 0.3076923076923077 ]
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1
VASP
DFT-rPBE
-4.023585
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null
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-202.633706
null
0.808907
0.211556
{"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": -198.61012118000002, "hash": "3943389524140945973846170204302611573787590443986972026596363063447528928042919101595546155281553670295252530262323537174101966550608625120244811040572365", "id": "MD_3943389524140945973846170"}
MD_3943389524140945973846170
2025-04-16T16:57:33
7001624856416592835439446824111933482749239614887246418851200685619281866061842357683836888800674825480449593674072181826322543698866658809034652042156903
PO_7001624856416592835439446
{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[8.62, 3.52, 25.72]], "anomaly": 0, "bulk_id": 5451, "bulk_mpid": "mp-1069824", "bulk_symbols": "Ca2CdPt2", "class": 0, "frame_number": "122", "miller_index": [0, 1, 1], "shift": 0.25, "system_id": "random2335452", "top": true, "hash": "6949342239447745560365190962929628422326268232028019654892690400758497197185092615174237684052141798127694565143764279971847257138870389272508872486841949", "id": "MD_6949342239447745560365190"}
MD_6949342239447745560365190
[ "open_catalyst_id:random2335452", "materials_project_id:mp-1069824", "file:random2335452.extxyz", "frame:122" ]
[ "OC20_IS2RES_val_ood_ads__file_random2335452__config_122" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-03T08:52:22
12192602013203170388222265437083306977400551661396924010568951089882935030998471169436610595723996098571914663657545952155007280790681719538464878183128206
CO_1219260201320317038822226
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C2H8N2S80Ti50
CH4NS40Ti25
A40B25C4DE
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[ "C", "H", "N", "S", "Ti" ]
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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": -877.19768545, "hash": "11365337683722113554508695959170534230329731639152071566932546127077093756644084674885337242061882109715748225702517892924523430905275850763275218221659912", "id": "MD_1136533768372211355450869"}
MD_1136533768372211355450869
2025-04-16T20:08:41
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PO_8211134589653054235457251
{"ads_id": 58, "ads_symbols": "*NH2N(CH3)2", "adsorption_site": [[11.34, 3.06, 23.1]], "anomaly": 3, "bulk_id": 3244, "bulk_mpid": "mp-1208223", "bulk_symbols": "Ti5S8", "class": 2, "frame_number": "16", "miller_index": [2, 2, 1], "shift": 0.049, "system_id": "random1407325", "top": true, "hash": "8107083931526045310851592320677676279338696937687378544567189528872096389315734210487778460443744487064640568362148082270789784013473640264666183867029416", "id": "MD_8107083931526045310851592"}
MD_8107083931526045310851592
[ "frame:16", "open_catalyst_id:random1407325", "materials_project_id:mp-1208223", "file:random1407325.extxyz" ]
[ "OC20_IS2RES_val_ood_ads__file_random1407325__config_16" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T12:34:56
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CO_9750444944547249290790783
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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2025-06-28T06:39:18
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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}
10.60732/0947596b
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DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
C2H3Mn48O2Sn48Zr8
C2H3Mn48O2Sn48Zr8
A48B48C8D3E2F2
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[ "C", "H", "Mn", "O", "Sn", "Zr" ]
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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": -631.4638811, "hash": "10394319963197440256945171038229576695250604819638806302609129049521582593240638794213577141965294533655148191848492243176843108905787871316873855956963853", "id": "MD_1039431996319744025694517"}
MD_1039431996319744025694517
2025-04-16T21:43:25
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PO_1217872935276742823051298
{"ads_id": 41, "ads_symbols": "*COCH2OH", "adsorption_site": [[-0.0, 1.87, 21.13]], "anomaly": 0, "bulk_id": 7565, "bulk_mpid": "mp-768613", "bulk_symbols": "ZrMn6Sn6", "class": 0, "frame_number": "328", "miller_index": [2, 2, 1], "shift": 0.103, "system_id": "random1653337", "top": false, "hash": "2815327296800673951662786263437652449530498510024549261803806134049673502887125087745640003570401851349294332948368454382942592849576973342000463160478385", "id": "MD_2815327296800673951662786"}
MD_2815327296800673951662786
[ "frame:328", "materials_project_id:mp-768613", "file:random1653337.extxyz", "open_catalyst_id:random1653337" ]
[ "OC20_IS2RES_val_ood_ads__file_random1653337__config_328" ]
[ "DS_71806e6y8u2m_0" ]
2024-11-02T12:53:07
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CO_6341118090359828462210040
OC20_IS2RES_val_ood_ads
[ "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_ood_ads 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 adsorbates. 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", "B", "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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55,597.903698
0
2025-06-28T06:39:18
[ [ 1, 1, 1 ] ]
[ 3 ]
2024
[ 0.014279184682848748, 0.035868980431381675, 0.021259866681898734, 0.015514206328144237, 0.0002828534405735259, 0.008737422203742464, 0.017825305969343366, 0.02046201245114184, 0.006955714546347187, 0.020485878210190232, 0.013762287954748492, 0.009949723338974491, 0.0041148975374044145, 0.017973381282730565, 0.011297243278854608, 0.026208966654420702, 0.019858238211117603, 0.048846227108781864, 0.02197164789330719, 0.006797472906400243, 0.01682023853466197, 0.012810429761496723, 0.010500360075760553, 0.010991172285034006, 0.014628918614479623, 0.02820586838953927, 0.012884614737690623, 0.017010749550369995, 0.02500327568111512, 0.011081308760512422, 0.005349529746803461, 0.030165456016790878, 0.007997893684712529, 0.028389479728476788, 0.02237331771346946, 0.005992824044081745, 0.0052318791128257765, 0.019458840954377332, 0.011304363294356001, 0.06089022396737671, 0.014123295030750051, 0.016452470134116267, 0.03679667822658446, 0.03157339232426306, 0.01652800532555638, 0.011788593524563934, 0.016407152093746116, 0.0062842168915160646, 0.025703214966777826, 0.03464006165651596, 0.007048761542735853, 0.01795175221800845, 0.008329165280358142, 0.014446037467847936, 0.020622539464902116, 0.021762408085474232 ]
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}
10.60732/0947596b
1560225388429036885070099451801670231116889795772994673214210671749196702894261510993125017659344466254220816506350672690635383596498386740896297752943817
DS_71806e6y8u2m_0
OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0
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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 ads. ColabFit, 2024. https://doi.org/10.60732/0947596b

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_71806e6y8u2m_0

Dataset Name

OC20 IS2RES val ood ads

Description

OC20_IS2RES_ood_ads 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 adsorbates. 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

4883196

Number of atoms

390308139

Elements included

Ag, Al, As, Au, B, 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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