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_llb0zz3q8o6z_0
CS_ah8i02c3yaxb_0
CS_7q3io0k29sak_0
CS_q1w1s5gymjz2_0
CS_ffvncmpst4ys_0
CS_a9tibyz3te2x_0
CS_jpmh98cebipz_0
CS_vjjz4ed4xmms_0
Calculated Properties
ColabFit ID DS_k85kj1kiekip_0
Files colabfitspec.json

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