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Name Si_Al_Ti_Seko_PRB_2019_test
Extended ID Si_Al_Ti_Seko_PRB_2019_test_SekoTogoTanaka__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

Cite as: Seko, A., Togo, A., and Tanaka, I. "Si Al Ti Seko PRB 2019 test." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ti (31.51%)
Al (35.75%)
Si (32.73%)
Number of Data Objects 3,989
Number of Configurations 3,989
Number of Atoms 197,628
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
Data Objects
ColabFit ID DS_dqascvm2baak_0
Files colabfitspec.json

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