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
ColabFit ID :
DS_dqascvm2baak_0
Files :
colabfitspec.json
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.
Num. Configurations :
3,989
Num. Atoms :
197,628
Downloads :
30
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Al (35.75%) Si (32.73%) Ti (31.51%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.99.214108
Other Links :
https://doi.org/10.1063/5.0129045 https://sekocha.github.io/
Configuration Sets by Name :
Configuration Sets by ID :
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