Dataset
HfO2_NPJ_2020
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| Name | HfO2_NPJ_2020 |
|---|---|
| Extended ID | HfO2_NPJ_2020__Sivaraman-Krishnamoorthy-Baur-Holm-Stan-Csányi-Benmore-Vázquez-Mayagoitia__DS_u40eq96ge40x_0 |
| Description | 6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model. |
| Authors |
Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia |
| DOI |
10.60732/dcb4440a
https://commons.datacite.org/doi.org/10.60732/dcb4440a https://doi.datacite.org/dois/10.60732%2Fdcb4440a https://doi.org/10.60732/dcb4440a Cite as: Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., and Vázquez-Mayagoitia, Á. "HfO2 NPJ 2020." ColabFit, 2023. https://doi.org/10.60732/dcb4440a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Hf (33.33%) O (66.67%) |
| Number of Configurations | 6,000 |
| Number of Atoms | 576,000 |
| Links |
https://github.com/argonne-lcf/active-learning-md https://doi.org/10.1038/s41524-020-00367-7 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_u40eq96ge40x_0 |
| Files | colabfitspec.json |
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