Dataset
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
Download Dataset XYZ files Download Dataset Parquet files
| Name | HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test |
|---|---|
| Extended ID | HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test__Cooper-Kästner-Urban-Artrith__DS_jjiywlyfpnme_0 |
| Description | Training and testing 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 |
10.60732/7f3ffd0b
https://commons.datacite.org/doi.org/10.60732/7f3ffd0b https://doi.datacite.org/dois/10.60732%2F7f3ffd0b https://doi.org/10.60732/7f3ffd0b Cite as: Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. "HO LiMoNiTi NPJCM 2020 bulk water train test." ColabFit, 2023. https://doi.org/10.60732/7f3ffd0b. 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 | 700 |
| Number of Atoms | 134,400 |
| 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_jjiywlyfpnme_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.