Dataset
HO_LiMoNiTi_NPJCM_2020_bulk_water_validation
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| Name | HO_LiMoNiTi_NPJCM_2020_bulk_water_validation |
|---|---|
| Extended ID | HO_LiMoNiTi_NPJCM_2020_bulk_water_validation__Cooper-Kästner-Urban-Artrith__DS_w3whk1nr1bld_0 |
| Description | Validation configurations of bulk water 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 |
10.60732/142b62c8
https://commons.datacite.org/doi.org/10.60732/142b62c8 https://doi.datacite.org/dois/10.60732%2F142b62c8 https://doi.org/10.60732/142b62c8 Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water validation." ColabFit, 2023. https://doi.org/10.60732/142b62c8. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (66.67%) O (33.33%) |
| Number of Configurations | 2,112 |
| Number of Atoms | 405,504 |
| 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_w3whk1nr1bld_0 |
| Files | colabfitspec.json |
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