Dataset
AFF_JCP_2022
Download Dataset XYZ file
| Name | AFF_JCP_2022 |
|---|---|
| Extended ID | AFF_JCP_2022_LiZhouSebastianWuGu__DS_5lhmgnxhuia3_0 |
| Description | Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Neural Net' model. |
| Authors |
Hao Li Musen Zhou Jessalyn Sebastian Jianzhong Wu Mengyang Gu |
| DOI |
10.60732/82344f5c
https://commons.datacite.org/doi.org/10.60732/82344f5c https://doi.datacite.org/dois/10.60732%2F82344f5c https://doi.org/10.60732/82344f5c Cite as: Li, H., Zhou, M., Sebastian, J., Wu, J., and Gu, M. "AFF JCP 2022." ColabFit, 2023. https://doi.org/10.60732/82344f5c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (33.33%) H (36.89%) N (14.0%) O (15.78%) |
| Number of Data Objects | 143,770 |
| Number of Configurations | 143,770 |
| Number of Atoms | 1,911,240 |
| Links |
https://github.com/UncertaintyQuantification/AFF/tree/master https://doi.org/10.1063/5.0088017 |
| Configuration Sets by Name |
AFF_JCP_2022-aspirin — Aspirin configurations from AFF_JCP_2022 dataset AFF_JCP_2022-uracil — Uracil configurations from AFF_JCP_2022 dataset AFF_JCP_2022-alkane — Alkane configurations from AFF_JCP_2022 dataset AFF_JCP_2022-alpha-glucose — alpha-glucose configurations from AFF_JCP_2022 dataset |
| Configuration Sets by ID |
CS_0qqpkmn13elf_0 CS_prz0q62dqk8n_0 CS_ljltnmxl5kbx_0 CS_0khowajhl1dt_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_5lhmgnxhuia3_0 |
| Files | colabfitspec.json |
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