Name: Si Al Ti Seko PRB 2019 test
License: CC0-1.0

Dataset

Si_Al_Ti_Seko_PRB_2019_test

Download Dataset XYZ files Download Dataset Parquet files

Name	Si_Al_Ti_Seko_PRB_2019_test
Extended ID	Si_Al_Ti_Seko_PRB_2019_test__Seko-Togo-Tanaka__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 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.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Al (35.75%) Si (32.73%) Ti (31.51%)
Number of Configurations	3,989
Number of Atoms	197,628
Links	https://doi.org/10.1103/PhysRevB.99.214108 https://doi.org/10.1063/5.0129045 https://sekocha.github.io/
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_ccpc774jv1le_0 CS_opfc30a64tep_0 CS_pg2i7y3bbqv8_0
Calculated Properties	PO_1041701114546758861588673 PO_1142494723900365096169079 PO_1162353671994386079536083 PO_1180137472728591054628263 PO_1180276259172162584161405 PO_1213708366258926154599814 PO_1216844957551809202190973 PO_1268584259149667527684001 PO_1291608919280325105095612 PO_1296874428361861205744449 PO_1297493898195341667794396 PO_1425023290743088050733534 PO_2532259213190959976613181 PO_2634219716155158120027694 PO_2725488131321778886426196 PO_4223467335793127182729873 PO_4649757108553096968624032 PO_4677676476234747814820760 PO_4843220090219311041378889 PO_5373180934278102754036561 PO_6604904996596854024330948 PO_7561621655188130507252216 PO_7640699628187577667379852 PO_7919793869262718120972441 PO_7994264074836651349232608 PO_9050588733288830849265664 PO_9804805282951990014722790
ColabFit ID	DS_dqascvm2baak_0
Files	colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.