3BPA -- ColabFit
Collection
3BPA datasets in ColabFit format
•
9 items
•
Updated
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_4918319905123530169701935
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| 2025-04-16T18:54:58 |
DS_i4hwummq4c7j_0
| 1 |
ORCA
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DFT-ωB97X
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[] | null | null | null | null | null | null | 3.669839 | 1.252089 | null |
CO_1275547007884560726329024
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/6106/MD_6763832167761039381736106.json
| null |
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PO_1000225169408655828245540
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| 2025-04-16T21:22:14 |
DS_i4hwummq4c7j_0
| 1 |
ORCA
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[] | null | null | null | null | null | null | 3.917907 | 1.725945 | null |
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[
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data/MD/5202/MD_1086845055867124744315202.json
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data/MD/9114/MD_1257651313569300854229114.json
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| 2025-04-16T21:21:56 |
DS_i4hwummq4c7j_0
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ORCA
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[
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[
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{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
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Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 300K. ColabFit, 2023. https://doi.org/10.60732/5737de70
Cite this dataset
Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA test 300K. ColabFit, 2023. https://doi.org/10.60732/5737de70This 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_i4hwummq4c7j_0
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Dataset Name
3BPA test 300K
Description
Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.
Dataset authors
Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi
Publication
https://doi.org/10.1021/acs.jctc.1c00647
Original data link
https://doi.org/10.1021/acs.jctc.1c00647
License
CC-BY-4.0
Number of unique molecular configurations
1669
Number of atoms
45063
Elements included
C, H, N, O
Properties included
energy, atomic forces, cauchy stress
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:
3.13 MB
Size of the auto-converted Parquet files:
3.13 MB
Number of rows:
1,670