Dataset

HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train


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Name HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train
Extended ID HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train__Cooper-Kästner-Urban-Artrith__DS_1i4q8uyams32_0
Description Training configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
Authors April M. Cooper
Johannes Kästner
Alexander Urban
Nongnuch Artrith
DOI 10.60732/1c1bf708
https://commons.datacite.org/doi.org/10.60732/1c1bf708
https://doi.datacite.org/dois/10.60732%2F1c1bf708
https://doi.org/10.60732/1c1bf708

Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 LiMoNiTi train." ColabFit, 2023. https://doi.org/10.60732/1c1bf708.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Li (14.29%)
Mo (3.57%)
Ni (12.5%)
O (57.14%)
Ti (12.5%)
Number of Configurations 824
Number of Atoms 46,144
Links https://doi.org/10.24435/materialscloud:2020.0037/v1
https://doi.org/10.1038/s41524-020-0323-8
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_1i4q8uyams32_0
Files colabfitspec.json

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