JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 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_1003227523147897771272596
|
10032275231478977712725964513853915872231960909298118422071179497016206240775330578475619126257534484118969166624207104150735791375274832934357553100338277
| 2025-04-16T16:08:09
|
DS_bggn2p6qw8zv_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -57.812296
| null | null | null | null |
CO_6678180971642179500455917
|
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|
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|
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[
true,
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true
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CHCo11Cu8Fe17Mo13Ni15O2
|
CCo11Cu8Fe17HMo13Ni15O2
|
A17B15C13D11E8F2GH
|
[
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] |
[
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| 8
| 0
|
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[
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] | null |
data/MD/0149/MD_9329459960225223167010149.json
|
data/MD/1962/MD_1129951079748652094761962.json
| null |
{"energy": -106.79480578611286, "id": "MD_1129951079748652094761962", "hash": "1129951079748652094761962098873893161488066507548246897929545452555669257269163689121098296312363773689410844596519397677924567473177416822054550964218067"}
|
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"}
|
PO_4950040404091764385949577
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| 2025-04-16T19:57:22
|
DS_bggn2p6qw8zv_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | null | -23.169077
| null | null | null | null |
CO_3635575358867261017938945
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[
true,
true,
true
] |
CHCo14Cu14Fe16Mo14Ni6O2
|
CCo14Cu14Fe16HMo14Ni6O2
|
A16B14C14D14E6F2GH
|
[
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] |
[
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| 8
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[
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[
"AGRA_COOH_147"
] | null |
data/MD/0149/MD_9329459960225223167010149.json
|
data/MD/3379/MD_4376410560092316603743379.json
| null |
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DS_bggn2p6qw8zv_0
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DFT-PBE
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DS_bggn2p6qw8zv_0
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| 2025-04-16T18:54:58
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DS_bggn2p6qw8zv_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -51.414853
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CO_1170107136002381136780831
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CCo15Cu12Fe13HMo12Ni12O2
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A15B13C12D12E12F2GH
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data/MD/0945/MD_8085523640306864736680945.json
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PO_1010985197215164005092220
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| 2025-04-16T15:43:44
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DS_bggn2p6qw8zv_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -58.762032
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CO_9766330056968885663117255
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CHCo17Cu8Fe13Mo16Ni10O2
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CCo17Cu8Fe13HMo16Ni10O2
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A17B16C13D10E8F2GH
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data/MD/8381/MD_1029102881440545018908381.json
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PO_4449975892113379193328222
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| 2025-04-16T21:30:02
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DS_bggn2p6qw8zv_0
| 1
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VASP
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DFT-PBE
| null |
[] |
[] | null | null | null | null | -16.830328
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CO_3833507550931766023265590
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DS_bggn2p6qw8zv_0
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[
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] |
[
true,
true,
true
] |
CHCo15Cu12Fe13Mo12Ni12O2
|
CCo15Cu12Fe13HMo12Ni12O2
|
A15B13C12D12E12F2GH
|
[
"C",
"Co",
"Cu",
"Fe",
"H",
"Mo",
"Ni",
"O"
] |
[
0.014705882352941176,
0.22058823529411764,
0.17647058823529413,
0.19117647058823528,
0.014705882352941176,
0.17647058823529413,
0.17647058823529413,
0.029411764705882353
] |
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1
] | 68
| 8
| 0
|
[
0,
0,
0
] |
[
"AGRA_COOH_115"
] | null |
data/MD/0149/MD_9329459960225223167010149.json
|
data/MD/8811/MD_6017741920119158087268811.json
| null |
{"energy": -106.79480578611286, "id": "MD_6017741920119158087268811", "hash": "6017741920119158087268811411632280475307266627324473746336921178174103840344745984384412842864562484786849369584061199142199629820823608462692486892733031"}
|
{"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 550, "units": "eV"}, "kpoints": "4 x 4 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "932945996022522316701014904236947747212114716292279553703054989511932234835160747746736195781843807711221827414012148640702572281911852795733632260071725", "id": "MD_9329459960225223167010149"}
|
End of preview. Expand
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Cite this dataset
Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA COOH. ColabFit, 2023. https://doi.org/10.60732/692a415c
Cite this dataset
Chen, Z. W., Gariepy, Z., Chen, L., Yao, X., Anand, A., Liu, S., Feugmo, C. G. T., Tamblyn, I., and Singh, C. V. JARVIS AGRA COOH. ColabFit, 2023. https://doi.org/10.60732/692a415cThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
JARVIS AGRA COOH
Description
The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen et al., as used in the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao, Abu Anand, Szu-Jia Liu, Conrard Giresse Tetsassi Feugmo, Isaac Tamblyn, Chandra Veer Singh
Publication
https://doi.org/10.1021/acscatal.2c03675
Original data link
https://figshare.com/ndownloader/files/41923284
License
CC-BY-4.0
Number of unique molecular configurations
280
Number of atoms
19040
Elements included
C, Co, Cu, Fe, H, Mo, Ni, O
Properties included
adsorption energy
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:
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Number of rows:
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