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 https://commons.datacite.org/doi.org/10.60732/9b58ca47 https://doi.datacite.org/dois/10.60732%2F9b58ca47 https://doi.org/10.60732/9b58ca47 Cite as: Seko, A., Togo, A., and Tanaka, I. "Si Al Ti Seko PRB 2019 train." ColabFit, 2023. https://doi.org/10.60732/9b58ca47.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

36,152

Num. Atoms :

1,774,526

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Al (35.15%) Si (32.55%) Ti (32.3%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1103/PhysRevB.99.214108

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