Dataset
DeePMD_SE
Species content of dataset
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| Name | DeePMD_SE |
|---|---|
| Extended ID | DeePMD_SE__Zhang-Han-Wang-Saidi-Car-E__DS_k85kj1kiekip_0 |
| Description | 127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition |
| Authors |
Linfeng Zhang Jiequn Han Han Wang Wissam A. Saidi Roberto Car Weinan E |
| DOI |
10.60732/d5518670
https://commons.datacite.org/doi.org/10.60732/d5518670 https://doi.datacite.org/dois/10.60732%2Fd5518670 https://doi.org/10.60732/d5518670 Cite as: Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. "DeePMD SE." ColabFit, 2023. https://doi.org/10.60732/d5518670. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (2.06%)
C (11.67%) Co (1.64%) Cr (1.64%) Cu (3.17%) Fe (1.64%) Ge (7.36%) H (11.67%) Mn (1.64%) Mo (5.96%) N (2.33%) Ni (1.64%) O (12.87%) Pt (7.96%) S (11.93%) Si (9.93%) Ti (4.89%) |
| Number of Configurations | 126,631 |
| Number of Atoms | 26,210,897 |
| Publication Link | https://doi.org/10.48550/arXiv.1805.09003 |
| Data Source Link | https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_k85kj1kiekip_0 |
| Downloads | 21 |
| Files | colabfitspec.json |
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