Dataset
DeePMD_SE
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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 (2.05%) C (11.64%) Co (1.64%) Cr (1.64%) Cu (3.16%) Fe (1.64%) Ge (7.34%) H (11.64%) Mn (1.64%) Mo (6.01%) N (2.33%) Ni (1.64%) O (12.84%) Pt (8.01%) S (12.01%) Si (9.9%) Ti (4.88%) |
| Number of Configurations | 127,112 |
| Number of Atoms | 26,278,380 |
| Links |
https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset https://doi.org/10.48550/arXiv.1805.09003 |
| Configuration Sets by Name |
DeePMD_SE-Al2O3 — Al2O3 configurations from DeePMD_SE dataset DeePMD_SE-Cu — Cu configurations from DeePMD_SE dataset DeePMD_SE-Ge — Ge configurations from DeePMD_SE dataset DeePMD_SE-HEA — CoCrFeMnNi high entropy alloy (HEA) configurations from DeePMD_SE dataset DeePMD_SE-MoS2-Pt — MoS2 + Pt configurations from DeePMD_SE dataset DeePMD_SE-pyridine — Pyridine configurations from DeePMD_SE dataset DeePMD_SE-Si — Si configurations from DeePMD_SE dataset DeePMD_SE-TiO2 — TiO2 configurations from DeePMD_SE dataset |
| Configuration Sets by ID |
CS_7q3io0k29sak_0 CS_a9tibyz3te2x_0 CS_ah8i02c3yaxb_0 CS_ffvncmpst4ys_0 CS_jpmh98cebipz_0 CS_llb0zz3q8o6z_0 CS_q1w1s5gymjz2_0 CS_vjjz4ed4xmms_0 |
| Calculated Properties | |
| ColabFit ID | DS_k85kj1kiekip_0 |
| Files | colabfitspec.json |
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