OC20 IS2RES -- Open Catalyst 2020 -- ColabFit
Collection
Datasets from Meta's OC20 -- Initial Structure to Relaxed Energy/Structure task -- in ColabFit format
•
4 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000085697191679680290517
|
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| 2025-04-16T15:42:59
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -407.733266
|
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] | null | null | null | null | null | -1.136435
| null | 1.032864
| 0.212621
| null |
CO_1099711355020725636229306
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[
true,
true,
true
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H2Al20Cu20NPt40
|
Al20Cu20H2NPt40
|
A40B20C20D2E
|
[
"Al",
"Cu",
"H",
"N",
"Pt"
] |
[
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0.24096385542168675,
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| 5
| 3
|
[
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[
"OC20_IS2RES_val_ood_both__file_random2568598__config_136"
] |
[
"open_catalyst_id:random2568598",
"materials_project_id:mp-12550",
"file:random2568598.extxyz",
"frame:136"
] |
data/MD/4436/MD_1101490254272718749434436.json
|
data/MD/6907/MD_6714988822911141169696907.json
| null |
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[5.69, 1.59, 27.58]], "anomaly": 0, "bulk_id": 3877, "bulk_mpid": "mp-12550", "bulk_symbols": "AlCuPt2", "class": 0, "frame_number": "136", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random2568598", "top": true, "hash": "6714988822911141169696907471614556751958760715769477019078292050044736588797523998808928436903987517515701116074981946247138677411916980065607918280235918", "id": "MD_6714988822911141169696907"}
|
{"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": -406.596831135, "hash": "11014902542727187494344365363046412406963305803465960135300480770811397747945805445204197947269712506019276142529511668735507433136404855083022771890865397", "id": "MD_1101490254272718749434436"}
|
PO_1000000543066895333306801
|
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| 2025-04-16T15:18:28
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -1,118.313621
|
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A104B104C2D
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[
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[
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data/MD/4788/MD_1037439389067996408814788.json
|
data/MD/5930/MD_4619988651912083385015930.json
| null |
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[9.62, 2.4, 23.91]], "anomaly": 0, "bulk_id": 734, "bulk_mpid": "mp-636105", "bulk_symbols": "Mn13Ga13", "class": 0, "frame_number": "70", "miller_index": [1, 1, 0], "shift": 0.182, "system_id": "random2552880", "top": true, "hash": "4619988651912083385015930956355738820509547902686163857835295902933219398345890445239815848928489337645327651878809001937165835341542446442111568597655718", "id": "MD_4619988651912083385015930"}
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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": -1117.214043325, "hash": "10374393890679964088147888412581543171838622947791635718921442478516801248060491959187916939085754813718610597321407814611702125000873538395745310927165961", "id": "MD_1037439389067996408814788"}
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PO_1000043122015548463425031
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| 2025-04-16T17:41:26
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -418.535362
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DS_u9jm7oxyusjc_0
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data/MD/8977/MD_6538774607849409823568977.json
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data/MD/9349/MD_1182439184502754197049349.json
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PO_1000030778456415540310352
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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data/MD/1105/MD_6629751085519972568851105.json
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PO_1000084110245313588178300
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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A36B12C3D2E2
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data/MD/5780/MD_1195151115387962923035780.json
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data/MD/9528/MD_6527246393233222057719528.json
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PO_1000082281833328522341011
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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A36B24C2DE
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data/MD/4208/MD_3007923040208675993984208.json
|
data/MD/6760/MD_1168812669670265316246760.json
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PO_1000012342444183945044750
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| 2025-04-16T20:42:26
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DS_u9jm7oxyusjc_0
| 1
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VASP
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DFT-rPBE
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DS_u9jm7oxyusjc_0
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CHIr36OZr36
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CHIr36OZr36
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A36B36CDE
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[
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[
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data/MD/9502/MD_1916925858608467506629502.json
|
data/MD/0121/MD_5788550059966456326410121.json
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{"ads_id": 8, "ads_symbols": "*COH", "adsorption_site": [[3.15, 5.21, 17.27]], "anomaly": 1, "bulk_id": 2565, "bulk_mpid": "mp-1017541", "bulk_symbols": "Zr2Ir2", "class": 0, "frame_number": "185", "miller_index": [2, 0, 1], "shift": 0.125, "system_id": "random1299724", "top": true, "hash": "5788550059966456326410121998016327078804892614264598464161988370309131699201436299877492157879781960588122571384429566599180655300938850621573537974615810", "id": "MD_5788550059966456326410121"}
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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": -627.68238553, "hash": "1916925858608467506629502470274437268479923931323850593063178469828674794515354091898297633356314600153711035407630120930282471735222195551933546384099232", "id": "MD_1916925858608467506629502"}
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PO_1000084618895656579149226
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| 2025-04-16T16:45:47
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DS_u9jm7oxyusjc_0
| 1
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VASP
|
DFT-rPBE
| -291.180953
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CO_1712170940582456182547467
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CHCd12Zr36
|
CCd12HZr36
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A36B12CD
|
[
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[
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| 4
| 3
|
[
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[
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[
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data/MD/2165/MD_8607277998782548286572165.json
|
data/MD/2174/MD_1317066514218396508172174.json
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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": -289.73261735, "hash": "8607277998782548286572165659226973025496566434575644559962739581959246127309715279002055517677936953599190033279771822411149728572361816552031562571917101", "id": "MD_8607277998782548286572165"}
|
PO_1000052225111821306208130
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| 2025-04-16T15:44:09
|
DS_u9jm7oxyusjc_0
| 1
|
VASP
|
DFT-rPBE
| -159.614872
|
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CO_3297751099986564259461106
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true
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CHAs10Co10S10
|
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data/MD/7972/MD_1037206546277944522557972.json
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DS_u9jm7oxyusjc_0
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| 2025-04-16T15:44:35
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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data/MD/3204/MD_1130499598025945963233204.json
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data/MD/9060/MD_1157225257211684963249060.json
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PO_1000016747012709614862561
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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HMn16NO2Re16Ti32
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A32B16C16D2EF
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data/MD/4665/MD_1170596791191098481034665.json
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data/MD/9534/MD_1004861723731464202429534.json
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PO_1000035783578822768463642
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DS_u9jm7oxyusjc_0
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VASP
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DFT-rPBE
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H2NPd60Zr20
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H2NPd60Zr20
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A60B20C2D
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[
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[
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[
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[
"materials_project_id:mp-1017543",
"file:random1561919.extxyz",
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data/MD/0114/MD_1085542686139469529530114.json
|
data/MD/1497/MD_1003952933883506693271497.json
| null |
{"ads_id": 71, "ads_symbols": "*NH2", "adsorption_site": [[3.59, 5.41, 26.23]], "anomaly": 0, "bulk_id": 2560, "bulk_mpid": "mp-1017543", "bulk_symbols": "ZrPd3", "class": 0, "frame_number": "144", "miller_index": [2, 2, 1], "shift": 0.05, "system_id": "random1561919", "top": false, "hash": "10039529338835066932714972910124620066107055363265623626086013960358485995713022390936950593063022443086019964206654569232842124316283061998930239136288609", "id": "MD_1003952933883506693271497"}
|
{"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": -498.361298105, "hash": "10855426861394695295301140387134612767886155493506422324526227418708316406611745523705906096709777833816723350573888271661455810467306906690637206931213603", "id": "MD_1085542686139469529530114"}
|
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 both. ColabFit, 2024. https://doi.org/10.60732/b8c9473b
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 both. ColabFit, 2024. https://doi.org/10.60732/b8c9473bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_u9jm7oxyusjc_0
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Dataset Name
OC20 IS2RES val ood both
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.
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/catalysts/datasets/oc20.html
License
CC-BY-4.0
Number of unique molecular configurations
3665193
Number of atoms
308297930
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
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of the auto-converted Parquet files (First 5GB per split):
4.89 GB
Number of rows (First 5GB per split):
1,000,001
Estimated number of rows:
2,443,168