Dataset
mlearn_Ni_train
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | mlearn_Ni_train |
|---|---|
| Extended ID | mlearn_Ni_train__Zuo-Chen-Li-Deng-Chen-Behler-Csanyi-Shapeev-Thompson-Wood-Ong__DS_lfyd4jv627cr_0 |
| Description | A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations |
| Authors |
Yunxing Zuo Chi Chen Xiangguo Li Zhi Deng Yiming Chen Jörg Behler Gábor Csányi Alexander V. Shapeev Aidan P. Thompson Mitchell A. Wood Shyue Ping Ong |
| DOI |
10.60732/9a25df21
https://commons.datacite.org/doi.org/10.60732/9a25df21 https://doi.datacite.org/dois/10.60732%2F9a25df21 https://doi.org/10.60732/9a25df21 Cite as: Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. "mlearn Ni train." ColabFit, 2023. https://doi.org/10.60732/9a25df21. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ni (100.0%)
|
| Number of Configurations | 263 |
| Number of Atoms | 27,420 |
| Publication Link | https://doi.org/10.1021/acs.jpca.9b08723 |
| Data Source Link | https://github.com/materialsvirtuallab/mlearn/tree/master/data |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_lfyd4jv627cr_0 |
| Downloads | 9 |
| 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.