Dataset
H_nature_2022
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| Name | H_nature_2022 |
|---|---|
| Extended ID | H_nature_2022__Guan-Das-Stein-Heidar-Zadeh-Bertels-Liu-Haghighatlari-Li-Zhang-Hao-Leven-Head-Gordon-Head-Gordon__DS_lvixye0ynk1o_0 |
| Description | Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are combined with ab initio simulations (AIMD) and normal mode displacement (NM) calculations. |
| Authors |
Xingyi Guan Akshaya Das Christopher J. Stein Farnaz Heidar-Zadeh Luke Bertels Meili Liu Mojtaba Haghighatlari Jie Li Oufan Zhang Hongxia Hao Itai Leven Martin Head-Gordon Teresa Head-Gordon |
| DOI |
10.60732/ebb9ca58
https://commons.datacite.org/doi.org/10.60732/ebb9ca58 https://doi.datacite.org/dois/10.60732%2Febb9ca58 https://doi.org/10.60732/ebb9ca58 Cite as: Guan, X., Das, A., Stein, C. J., Heidar-Zadeh, F., Bertels, L., Liu, M., Haghighatlari, M., Li, J., Zhang, O., Hao, H., Leven, I., Head-Gordon, M., and Head-Gordon, T. "H nature 2022." ColabFit, 2023. https://doi.org/10.60732/ebb9ca58. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
H (45.64%) O (54.36%) |
| Number of Configurations | 350,121 |
| Number of Atoms | 1,513,654 |
| Links |
https://doi.org/10.6084/m9.figshare.19601689.v3 https://doi.org/10.1038/s41597-022-01330-5 |
| Configuration Sets by Name |
IRC_H_nature_2022 — Intrinsic reaction coordinate configurations from H_nature_2022 AIMD_H_nature_2022 — ab initio configurations from H_nature_2022 NM_H_nature_2022 — Normal mode displacement configurations from H_nature_2022 |
| Configuration Sets by ID |
CS_7lbzkbdqf2zm_0 CS_85kaxp2fv9du_0 CS_fx61t6svyobg_0 |
| Calculated Properties | |
| ColabFit ID | DS_lvixye0ynk1o_0 |
| Files | colabfitspec.json |
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