OC22 -- Open Catalyst 2022-- ColabFit
Collection
Datasets from Meta's OC22 in ColabFit format
•
6 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_1002446705547450781506767
|
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| 2025-04-16T21:14:40
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -726.747581
|
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] |
[] | null | null | null | null | null | null | 1.257035
| 0.29905
| null |
CO_1141086457442692624459898
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[
true,
true,
true
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Lu16N6Nb16O48
|
Lu8N3Nb8O24
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A24B8C8D3
|
[
"Lu",
"N",
"Nb",
"O"
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[
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| 4
| 3
|
[
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[
"is2re_train_14",
"s2ef_train_14"
] | null |
data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/7831/MD_1209183944792344376697831.json
| null |
{"lmdb-system-id": 23650, "num-adsorbates": 6, "traj-id": "LuNbO4_mp-644492_uqJFNGJuJT_RkFzkEckvn", "hash": "1209183944792344376697831900002531687428655783182965190579300570717454294357214297470844328223994712781503299773830231010592186376762530164598471836623845", "id": "MD_1209183944792344376697831"}
|
{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
|
PO_1002490253074333489161242
|
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| 2025-04-16T19:00:21
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -244.759419
|
[
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PO_1002472091160117258551699
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DS_3h39eqiv9urv_0
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DFT-PBE+U
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data/MD/5115/MD_1106701447469332157525115.json
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PO_1002483991598191651527280
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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10024522656537314236802034991418578091853550741234470963370039302580808226716262150025593545183305830297775376813678412455616328697228455679449985207661746
| 2025-04-16T19:06:05
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -196.629141
|
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CO_1852581404462507780692632
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[
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true
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N4O18Rb40
|
N2O9Rb20
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A20B9C2
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[
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/2129/MD_1911427087661526510002129.json
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{"lmdb-system-id": 7310, "num-adsorbates": 4, "traj-id": "Rb2O_mp-776922_u23iyJrP5S_kB93AGh54p", "hash": "1911427087661526510002129652520121782286710704066987424192210988581597266268483731925794745058555206040982459566160477207357611742518325890284862172368628", "id": "MD_1911427087661526510002129"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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PO_1002493469213685318166554
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| 2025-04-16T21:12:08
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -516.715508
|
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[] | null | null | null | null | null | null | 0.357211
| 0.128312
| null |
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DS_3h39eqiv9urv_0
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/0130/MD_1161998699401105872320130.json
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/3713/MD_6294790257285705263753713.json
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{"lmdb-system-id": 43129, "num-adsorbates": 2, "traj-id": "90423983530393683854_MgWO4_mp-18875_7TSpjhpEoZ_Yxua12PWAn", "hash": "629479025728570526375371339165841582082150765853827122530003314682420354284648435043861530145013686703076040414084489948788449668704883609951468914753144", "id": "MD_6294790257285705263753713"}
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PO_1002483255085119694929802
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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true
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Ba30O52Pt12
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Ba15O26Pt6
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A26B15C6
|
[
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[
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| 3
| 3
|
[
1,
1,
1
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[
"is2re_train_16",
"s2ef_train_16"
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/7030/MD_6170564355378579249917030.json
| null |
{"lmdb-system-id": 28438, "num-adsorbates": 0, "traj-id": "Ba5Pt2O9_mp-29787_clean_JDJqrRPAjt", "hash": "6170564355378579249917030148174182544047807220277446865193210792334718389025644446039713581703300395285974198461736336883094992111645293271254596980954319", "id": "MD_6170564355378579249917030"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
|
PO_1002443469556116422661682
|
10024434695561164226616825330550506995961567037362382517595606193958773614838808318866121414803224482133592732490577772793607965806027602323396883593467650
| 2025-04-16T18:30:08
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -647.221556
|
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CO40Sn48
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CO40Sn48
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A48B40C
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/7762/MD_2853383336808671199087762.json
| null |
{"lmdb-system-id": 34882, "num-adsorbates": 1, "traj-id": "SnO_mp-545820_w2VAVi2BpM_1jJIJcAXK1", "hash": "2853383336808671199087762782687644820174040291823733691561113360764174532025741941691876503540553843226848714656303848883220518351838052976614469942482292", "id": "MD_2853383336808671199087762"}
|
{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-IS2RE-Train. ColabFit, 2023. https://doi.org/10.60732/722bcab6
Cite this dataset
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. OC22-IS2RE-Train. ColabFit, 2023. https://doi.org/10.60732/722bcab6This 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_3h39eqiv9urv_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
OC22-IS2RE-Train
Description
Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Dataset authors
Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
Publication
https://doi.org/10.1021/acscatal.2c05426
Original data link
https://fair-chem.github.io/catalysts/datasets/oc22.html
License
CC-BY-4.0
Number of unique molecular configurations
7861269
Number of atoms
633950726
Elements included
Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, Pb, Pd, Pt, Rb, Re, Rh, Ru, Sb, Sc, Se, Si, Sn, Sr, Ta, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
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):
3.34 GB
Number of rows (First 5GB per split):
718,431
Estimated number of rows:
7,236,212