sarpaykent/GotenNet
Updated
•
1
Datasets:
Dataset Viewer
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_1000055646073625527989717
|
10000556460736255279897174972710167123579886700213082754385722450049757528748582405869236763750873320089165899357531326444492115706670246059004475491297420
| 2025-04-16T20:25:58
|
DS_rx1ei5q0x9gy_0
| 1
|
FHI-aims
|
DFT-PBE+MBE
| -101,037.065184
|
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[] | null | null | null | null | null | null | 4.54193
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data/MD/1651/MD_8281391655852507181021651.json
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{"basis-set": "tight", "thermostat": "Global Langevin, friction coefficient=2 fs", "hash": "8281391655852507181021651451775545115817136549826629050555617405472179359304477687290202011944677652222812824403516856758857563949795073525240270183544203", "id": "MD_8281391655852507181021651"}
|
End of preview. Expand
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Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 AT AT CG CG. ColabFit, 2023. https://doi.org/10.60732/a87c6d4c
Cite this dataset
Chmiela, S., Vassilev-Galindo, V., Unke, O. T., Kabylda, A., Sauceda, H. E., Tkatchenko, A., and Müller, K. MD22 AT AT CG CG. ColabFit, 2023. https://doi.org/10.60732/a87c6d4cThis 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_rx1ei5q0x9gy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
MD22 AT AT CG CG
Description
Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark that can be considered an updated version of the MD17 benchmark datasets, including more challenges with respect to system size, flexibility and degree of non-locality. The datasets in MD22 include MD trajectories of the protein Ac-Ala3-NHMe; the lipid DHA (docosahexaenoic acid); the carbohydrate stachyose; nucleic acids AT-AT and AT-AT-CG-CG; and the buckyball catcher and double-walled nanotube supramolecules. Each of these is included here in a separate dataset, as represented on sgdml.org. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory. Trajectories were sampled at temperatures between 400-500 K at 1 fs resolution.
Dataset authors
Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T. Unke, Adil Kabylda, Huziel E. Sauceda, Alexandre Tkatchenko, Klaus-Robert Müller
Publication
https://doi.org/10.1126/sciadv.adf0873
Original data link
License
CC0-1.0
Number of unique molecular configurations
10153
Number of atoms
1198054
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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Size of downloaded dataset files:
44.7 MB
Size of the auto-converted Parquet files:
44.7 MB
Number of rows:
10,154
Models trained or fine-tuned on colabfit/MD22_AT_AT_CG_CG