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Name Si_Al_Ti_Seko_PRB_2019_train
Extended ID Si_Al_Ti_Seko_PRB_2019_train_SekoTogoTanaka__DS_swqa99vqo249_0
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.
Authors Atsuto Seko
Atsushi Togo
Isao Tanaka
DOI 10.60732/9b58ca47

Cite as: Seko, A., Togo, A., and Tanaka, I. "Si Al Ti Seko PRB 2019 train." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Ti (32.3%)
Al (35.16%)
Si (32.54%)
Number of Data Objects 36,155
Number of Configurations 36,155
Number of Atoms 1,774,664
Configuration Sets by Name Si_Al_Ti_Seko_PRB_2019_train_aluminum — Configurations of aluminum from Si_Al_Ti_Seko_PRB_2019_train
Si_Al_Ti_Seko_PRB_2019_train_silicon — Configurations of silicon from Si_Al_Ti_Seko_PRB_2019_train
Si_Al_Ti_Seko_PRB_2019_train_titanium — Configurations of titanium from Si_Al_Ti_Seko_PRB_2019_train
Configuration Sets by ID CS_45m7wyecqipw_0
Data Objects Too many to display
ColabFit ID DS_swqa99vqo249_0
Files colabfitspec.json

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