Dataset

Si_Al_Ti_Seko_PRB_2019_test


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Name Si_Al_Ti_Seko_PRB_2019_test
Extended ID Si_Al_Ti_Seko_PRB_2019_test__Seko-Togo-Tanaka__DS_dqascvm2baak_0
Description Training 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.
Authors Atsuto Seko
Atsushi Togo
Isao Tanaka
DOI 10.60732/59585f0a
https://commons.datacite.org/doi.org/10.60732/59585f0a
https://doi.datacite.org/dois/10.60732%2F59585f0a
https://doi.org/10.60732/59585f0a

Cite as: Seko, A., Togo, A., and Tanaka, I. "Si Al Ti Seko PRB 2019 test." ColabFit, 2023. https://doi.org/10.60732/59585f0a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Al (35.75%)
Si (32.73%)
Ti (31.51%)
Number of Configurations 3,989
Number of Atoms 197,628
Links https://doi.org/10.1103/PhysRevB.99.214108
https://doi.org/10.1063/5.0129045
https://sekocha.github.io/
Configuration Sets by Name Si_Al_Ti_Seko_PRB_2019_test_aluminum — Configurations of aluminum from Si_Al_Ti_Seko_PRB_2019_test
Si_Al_Ti_Seko_PRB_2019_test_silicon — Configurations of silicon from Si_Al_Ti_Seko_PRB_2019_test
Si_Al_Ti_Seko_PRB_2019_test_titanium — Configurations of titanium from Si_Al_Ti_Seko_PRB_2019_test
Configuration Sets by ID CS_opfc30a64tep_0
CS_ccpc774jv1le_0
CS_pg2i7y3bbqv8_0
Calculated Properties
ColabFit ID DS_dqascvm2baak_0
Files colabfitspec.json

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