QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format
•
14 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_1002534144471354673341506
|
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| 2025-07-01T15:11:28
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.034661
|
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| 2.05365
| null |
CO_6977347819659977838541960
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CH4
|
CH4
|
A4B
|
[
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[
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[
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| 2
| 0
|
[
0,
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[
"QM-22_Methane_5266"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1002729964284571237992468
|
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| 2025-07-01T15:11:27
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.531813
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] | null | null | null | null | null | null | null | 1.789392
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CO_5887753435235530201300791
|
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|
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[
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CH4
|
CH4
|
A4B
|
[
"C",
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[
0.2,
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[
1,
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] | 5
| 2
| 0
|
[
0,
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0
] |
[
"QM-22_Methane_2194"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1003172342302668686748277
|
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| 2025-07-01T15:11:28
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.081613
|
[
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[
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]
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| 2.150013
| null |
CO_2235017522378201174754637
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|
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[
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CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
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[
1,
1,
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1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_4926"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1003246723783329546048008
|
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| 2025-07-01T15:11:28
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,100.749098
|
[
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] | null | null | null | null | null | null | null | 9.660656
| 4.729192
| null |
CO_1000860914545096526500156
|
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|
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[
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CH4
|
CH4
|
A4B
|
[
"C",
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[
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[
1,
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] | 5
| 2
| 0
|
[
0,
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0
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[
"QM-22_Methane_4639"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1003292674035364371723756
|
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| 2025-07-01T15:11:29
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,101.135725
|
[
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] | null | null | null | null | null | null | null | 3.50953
| 2.07942
| null |
CO_3892747458281353414732353
|
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|
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[
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CH4
|
CH4
|
A4B
|
[
"C",
"H"
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[
0.2,
0.8
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[
1,
1,
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1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
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[
"QM-22_Methane_6178"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1001639022045534883859824
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| 2025-07-01T15:11:27
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,100.90872
|
[
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| 2.48268
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CO_9048941457963397524862423
|
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|
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[
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[
false,
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false
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CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
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[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
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[
"QM-22_Methane_3108"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1001891384936630923357764
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| 2025-07-01T15:11:30
|
DS_0twwqpqjvftx_0
| 1
|
Molpro
|
DFT-B3LYP
| -1,100.384889
|
[
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] | null | null | null | null | null | null | null | 4.218853
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CO_1039330244517257814071255
|
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|
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[
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],
[
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]
] |
[
false,
false,
false
] |
CH4
|
CH4
|
A4B
|
[
"C",
"H"
] |
[
0.2,
0.8
] |
[
1,
1,
1,
1,
6
] | 5
| 2
| 0
|
[
0,
0,
0
] |
[
"QM-22_Methane_8108"
] | null |
data/MD/2406/MD_8750540211883617764752406.json
| null | null | null |
{"basis-set": "6-31+g(d)", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "8750540211883617764752406871817537071016392568480191488729345913215619997636385293310904792924205389703830983557891624090997424405704909562594617410621550", "id": "MD_8750540211883617764752406"}
|
PO_1001920292702022331908327
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DS_0twwqpqjvftx_0
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Molpro
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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data/MD/2406/MD_8750540211883617764752406.json
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DFT-B3LYP
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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DS_0twwqpqjvftx_0
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|
End of preview. Expand
in Data Studio
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 Methane. ColabFit, 2025. https://doi.org/10.60732/ca55415d
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 Methane. ColabFit, 2025. https://doi.org/10.60732/ca55415dThis 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_0twwqpqjvftx_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22 Methane
Description
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Dataset authors
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jctc.9b00043
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
9000
Number of atoms
45000
Elements included
C, H
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:
- Downloads last month
- 11
Size of downloaded dataset files:
4.09 MB
Size of the auto-converted Parquet files:
4.09 MB
Number of rows:
9,001