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PO_1000838594701374007535928
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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C4H4N2O2
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C2H2NO
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PO_1000868378779901338568003
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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Q-Chem
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DS_5lhmgnxhuia3_0
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Q-Chem
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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C2H2NO
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data/MD/8591/MD_2941214913517736898318591.json
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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C4H4N2O2
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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PO_1001001623346155510583323
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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PO_1001064152154660501341693
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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C4H4N2O2
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data/MD/0310/MD_1028109937101820345600310.json
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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C4H4N2O2
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C2H2NO
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A2B2CD
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data/MD/0310/MD_1028109937101820345600310.json
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data/MD/8815/MD_1228039773849475188058815.json
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PO_1001077975264678504585830
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DS_5lhmgnxhuia3_0
| 1
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Q-Chem
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DFT-PBE-TS-vdW
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data/MD/0310/MD_1028109937101820345600310.json
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data/MD/1964/MD_5010043151729141327631964.json
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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DS_5lhmgnxhuia3_0
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
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Q-Chem
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DFT-PBE-TS-vdW
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DS_5lhmgnxhuia3_0
| 1
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Q-Chem
|
DFT-PBE-TS-vdW
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C4H4N2O2
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C2H2NO
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A2B2CD
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data/MD/0310/MD_1028109937101820345600310.json
|
data/MD/3875/MD_9441030429770601821263875.json
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PO_1001209995024650403544921
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| 2025-04-16T21:13:40
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DS_5lhmgnxhuia3_0
| 1
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Q-Chem
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DFT-PBE-TS-vdW
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[
false,
false,
false
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C4H4N2O2
|
C2H2NO
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A2B2CD
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[
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[
"uracil",
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data/MD/0310/MD_1028109937101820345600310.json
|
data/MD/2324/MD_1191833247069681359212324.json
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{"basis-set": "6-31G(d,p)", "hash": "10281099371018203456003102773601362980884329820874994457383260713691322565993615090250794496181420958323621469068106291087205959450951985948219652092436410", "id": "MD_1028109937101820345600310"}
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PO_1001252758525135625630243
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| 2025-04-16T20:22:20
|
DS_5lhmgnxhuia3_0
| 1
|
Q-Chem
|
DFT-PBE-TS-vdW
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C4H4N2O2
|
C2H2NO
|
A2B2CD
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[
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data/MD/0310/MD_1028109937101820345600310.json
|
data/MD/8687/MD_6158030703442683415528687.json
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|
End of preview. Expand
in Data Studio
Cite this dataset
Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. AFF JCP 2022. ColabFit, 2023. https://doi.org/10.60732/82344f5c
Cite this dataset
Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. AFF JCP 2022. ColabFit, 2023. https://doi.org/10.60732/82344f5cThis 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_5lhmgnxhuia3_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
AFF JCP 2022
Description
Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Neural Net' model.
Dataset authors
Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong Wu, Mengyang Gu
Publication
https://doi.org/10.1063/5.0088017
Original data link
https://github.com/UncertaintyQuantification/AFF/tree/master
License
GPL-3.0
Number of unique molecular configurations
143756
Number of atoms
1911045
Elements included
C, H, N, O
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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