CA-9 -- ColabFit
Collection
Datasets from CA-9 in ColabFit format • 9 items • Updated
Datasets:
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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PO_1000907018977108370906599 | 10009070189771083709065999702676163156663290227682669219889158761182940867727359020369123548478692212603512550040834296053083314268797394370604988600553048 | 2025-04-17T18:37:27 | DS_l7inbtql4ea9_0 | 1 | VASP | DFT-PBE | -365.166531 | [
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PO_1000917918805079077073579 | 10009179188050790770735791947197818388131670020300826619853989708226571802521693626220248663096752351960125971390065074866772200947361993017594789133782728 | 2025-04-16T17:20:39 | DS_l7inbtql4ea9_0 | 1 | VASP | DFT-PBE | -398.147446 | [
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PO_1000987039558705209729689 | 10009870395587052097296890351547638247594563319630692490828805116901449465269903837333579653617505824605956284600729472049360780318224055523289968917857710 | 2025-04-16T21:56:50 | DS_l7inbtql4ea9_0 | 1 | VASP | DFT-PBE | -416.374574 | [
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PO_1001000731117916501168606 | 10010007311179165011686063279605559372479585320496265955795660228757537396844569398738487960124200884082987609681473693870481032570594524161549794809328192 | 2025-04-16T18:08:39 | DS_l7inbtql4ea9_0 | 1 | VASP | DFT-PBE | -455.279382 | [
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Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 BB training. ColabFit, 2023. https://doi.org/10.60732/f3bbbd36
Cite this dataset
Hedman, D., Rothe, T., Johansson, G., Sandin, F., Larsson, J. A., and Miyamoto, Y. CA-9 BB training. ColabFit, 2023. https://doi.org/10.60732/f3bbbd36This 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_l7inbtql4ea9_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
CA-9 BB training
Description
Binning-binning configurations from CA-9 dataset used for training NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets chosen to test the effects of intentionally choosing dissimilar configurations when training neural network potentials
Dataset authors
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto
Publication
https://doi.org/10.1016/j.cartre.2021.100027
Original data link
https://doi.org/10.24435/materialscloud:6h-yj
License
CC-BY-4.0
Number of unique molecular configurations
20006
Number of atoms
1053753
Elements included
C
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:
54.8 MB
Size of the auto-converted Parquet files:
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Number of rows:
20,007