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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-07-02T14:58:56
|
DS_82ubxqu96yz7_0
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MOLPRO
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data/MD/6854/MD_3298865320701900646116854.json
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{"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"}
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| 2025-07-02T14:56:36
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data/MD/6854/MD_3298865320701900646116854.json
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| 2025-07-02T14:57:12
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MOLPRO
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data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
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| 2025-07-02T14:57:13
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DS_82ubxqu96yz7_0
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data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"}
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C2H4O
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data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
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| 2025-07-02T14:58:19
|
DS_82ubxqu96yz7_0
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MOLPRO
|
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data/MD/6854/MD_3298865320701900646116854.json
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data/MD/6854/MD_3298865320701900646116854.json
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| 2025-07-02T14:52:30
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DS_82ubxqu96yz7_0
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C2H4O
|
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|
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0.5714285714285714,
0.14285714285714285
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[
1,
1,
1,
1,
6,
6,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Acetaldehyde_singlet_557"
] | null |
data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"}
|
PO_1002995904858686790794454
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| 2025-07-02T14:52:31
|
DS_82ubxqu96yz7_0
| 1
|
MOLPRO
|
CCSD(T)/MRCI
| -4,172.779256
| null | null | null | null | null | null | null | null | null | null | null |
CO_1065310259239830315548965
|
10653102592398303155489652848836083381634993332077599527264997987131861259791633214153757286558676236546137115855894772179744081463168906813704242963307890
|
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[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
[
1.09237646,
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0.35966102
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[
0.11264095,
0.02646746,
0.9460298
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] |
[
false,
false,
false
] |
C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
1,
1,
1,
1,
6,
6,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Acetaldehyde_singlet_13010"
] | null |
data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"}
|
PO_1002947860831333999703442
|
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| 2025-07-02T14:52:31
|
DS_82ubxqu96yz7_0
| 1
|
MOLPRO
|
CCSD(T)/MRCI
| -4,175.636531
| null | null | null | null | null | null | null | null | null | null | null |
CO_8176539613994656316834742
|
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[
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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[
[
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[
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[
-1.20077876,
0.34786345,
0.93940293
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[
0.55769774,
0.91773307,
0.44161901
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[
-1.27077608,
0.29503907,
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[
0.16390381,
-0.49167195,
-0.50119093
],
[
1.2407888,
0.16167911,
-0.06124846
]
] |
[
false,
false,
false
] |
C2H4O
|
C2H4O
|
A4B2C
|
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
1,
1,
1,
1,
6,
6,
8
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"QM-22_Acetaldehyde_singlet_14371"
] | null |
data/MD/6854/MD_3298865320701900646116854.json
| null | null | null |
{"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Han, Y., Shepler, B. C., and Bowman, J. M. QM-22 Acetaldehyde singlet. ColabFit, 2025. https://doi.org/10.60732/27f8a97a
Cite this dataset
Han, Y., Shepler, B. C., and Bowman, J. M. QM-22 Acetaldehyde singlet. ColabFit, 2025. https://doi.org/10.60732/27f8a97aThis 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_82ubxqu96yz7_0
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https://materials.colabfit.org
Dataset Name
QM-22 Acetaldehyde singlet
Description
The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. 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
Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowman
Publication
https://doi.org/10.1021/jz200719x
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
202518
Number of atoms
1417626
Elements included
C, H, O
Properties included
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 downloaded dataset files:
77.5 MB
Size of the auto-converted Parquet files:
77.5 MB
Number of rows:
202,519