Dataset
DAS_MLIP_CoSb_MgSb
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| Name | DAS_MLIP_CoSb_MgSb |
|---|---|
| Extended ID | DAS_MLIP_CoSb_MgSb__Yang-Zhu-Dong-Wu-Yang-Zhang__DS_eyo7scxvrfq0_0 |
| Description | Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP). |
| Authors |
Hongliang Yang Yifan Zhu Erting Dong Yabei Wu Jiong Yang Wenqing Zhang |
| DOI |
10.60732/d28a2c1d
https://commons.datacite.org/doi.org/10.60732/d28a2c1d https://doi.datacite.org/dois/10.60732%2Fd28a2c1d https://doi.org/10.60732/d28a2c1d Cite as: Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. "DAS MLIP CoSb MgSb." ColabFit, 2023. https://doi.org/10.60732/d28a2c1d. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Mg (47.02%) Sb (52.98%) |
| Number of Configurations | 846 |
| Number of Atoms | 247,744 |
| Links |
https://doi.org/10.1103/PhysRevB.104.094310 https://doi.org/10.1103/PhysRevB.104.094310 |
| Configuration Sets by Name |
DAS_MLIP_CoSb_MgSb-CoSb — CoSb3 configurations from DAS_MLIP_CoSb_MgSb dataset DAS_MLIP_CoSb_MgSb-MgSb — Mg3Sb2 configurations from DAS_MLIP_CoSb_MgSb dataset |
| Configuration Sets by ID |
CS_wnvmvh722umx_0 CS_zxsyv35gd775_0 |
| Calculated Properties | |
| ColabFit ID | DS_eyo7scxvrfq0_0 |
| Files | colabfitspec.json |
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