Si-Al-Ti Seko, Togo, Tanaka -- ColabFit
Collection
Datasets from <https://doi.org/10.1103/PhysRevB.99.214108> in ColabFit format • 2 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000035400948383682045791 | 10000354009483836820457918466814536323329700924995777860250525328172443362657120841978809938471984831850269223593798311791319614859367605335191632796554125 | 2025-04-16T18:57:08 | DS_swqa99vqo249_0 | 1 | VASP | DFT-PBE | -137.690406 | [
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End of preview. Expand in Data Studio
Cite this dataset
Seko, A., Togo, A., and Tanaka, I. Si Al Ti Seko PRB 2019 train. ColabFit, 2023. https://doi.org/10.60732/9b58ca47
Cite this dataset
Seko, A., Togo, A., and Tanaka, I. Si Al Ti Seko PRB 2019 train. ColabFit, 2023. https://doi.org/10.60732/9b58ca47This 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_swqa99vqo249_0
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Dataset Name
Si Al Ti Seko PRB 2019 train
Description
Test sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The dataset was generated for the purpose of training a MLIP with introduced high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics. DFT calculations were carried out with VASP using the PBE cross-correlation functional and an energy cutoff of 400 eV.
Dataset authors
Atsuto Seko, Atsushi Togo, Isao Tanaka
Publication
https://doi.org/10.1103/PhysRevB.99.214108
License
CC0-1.0
Number of unique molecular configurations
36152
Number of atoms
1774526
Elements included
Al, Si, Ti
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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