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DS_0x8ozlt9g3y5_0
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ADF
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data/MD/0612/MD_7977090335964202212250612.json
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PO_1000012090929923968997254
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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A11B5C3D2E
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DS_0x8ozlt9g3y5_0
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DS_0x8ozlt9g3y5_0
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DS_0x8ozlt9g3y5_0
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DS_0x8ozlt9g3y5_0
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C4H12O2Si2
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C2H6OSi
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A6B2CD
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PO_1000055011295959033197742
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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[] |
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CO_1135439849864069047890958
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A16B8C3D
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PO_1000009084843363291612197
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| 2025-04-16T16:23:41
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DS_0x8ozlt9g3y5_0
| 1
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ADF
|
DFT-revPBE
| -135.738169
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[] | null | null | null | null | null | null | null | null | null |
CO_1219717195710003942453624
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C6H15NO2SSi
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A15B6C2DEF
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PO_1000060508860900338554602
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| 2025-04-16T21:37:17
|
DS_0x8ozlt9g3y5_0
| 1
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ADF
|
DFT-revPBE
| -84.94388
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[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8633637781665069739939219
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DS_0x8ozlt9g3y5_0
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DS_0x8ozlt9g3y5_0
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ADF
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PO_1000291655470842104506387
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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DS_0x8ozlt9g3y5_0
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ADF
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CO_5811747269433093382255408
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C6H14O3Si
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A14B6C3D
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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C3H10O3Si
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C3H10O3Si
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A10B3C3D
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PO_1000222284457385104692038
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DS_0x8ozlt9g3y5_0
| 1
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ADF
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DFT-revPBE
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CO_4953460419277945668703461
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DS_0x8ozlt9g3y5_0
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ADF
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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DS_0x8ozlt9g3y5_0
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ADF
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DFT-revPBE
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C9H13NO2Si
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PO_1000108781001053991294853
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DS_0x8ozlt9g3y5_0
| 1
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ADF
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DFT-revPBE
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PO_1000181457381096586874235
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DS_0x8ozlt9g3y5_0
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ADF
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PO_1000171919613062775446798
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DS_0x8ozlt9g3y5_0
| 1
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ADF
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DFT-revPBE
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A16B7C2D
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/3977/MD_4647622446814727572393977.json
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|
End of preview. Expand
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Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1
Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1This 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_0x8ozlt9g3y5_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
GFN-xTB JCIM 2021
Description
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Dataset authors
Leonid Komissarov, Toon Verstraelen
Publication
https://doi.org/10.1021/acs.jcim.1c01170
Original data link
https://doi.org/10.24435/materialscloud:14-4m
License
GPL-3.0
Number of unique molecular configurations
157348
Number of atoms
4021653
Elements included
Br, C, Cl, F, H, N, O, P, S, Si
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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