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|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.
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|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
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