Dataset
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
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| Name | HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation |
|---|---|
| Extended ID | HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0 |
| Description | Validation 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 |
10.60732/40d9f4e8
https://commons.datacite.org/doi.org/10.60732/40d9f4e8 https://doi.datacite.org/dois/10.60732%2F40d9f4e8 https://doi.org/10.60732/40d9f4e8 Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 LiMoNiTi validation." ColabFit, 2023. https://doi.org/10.60732/40d9f4e8. 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 | 1,792 |
| Number of Atoms | 100,352 |
| 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_fgjil336jos6_0 |
| Files | colabfitspec.json |
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