Dataset
H_nature_2022
Download Dataset XYZ file
| Name | H_nature_2022 |
|---|---|
| Extended ID | H_nature_2022_GuanDasSteinHeidar-ZadehBertelsLiuHaghighatlariLiZhangHaoLevenHead-GordonHead-Gordon__DS_p6tlx3dllrqz_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 |
| Elements |
H (45.97%) O (54.03%) |
| Number of Data Objects | 350,121 |
| Number of Configurations | 338,223 |
| Number of Atoms | 1,487,471 |
| 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_0zhzk6d17y41_0 CS_x5dqbcgu12c4_0 CS_qfjudedqvm4p_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_p6tlx3dllrqz_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.