Dataset
COHInPt_schaaf_2023
Species content of dataset
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| Name | COHInPt_schaaf_2023 |
|---|---|
| Extended ID | COHInPt_schaaf_2023__Schaaf-Fako-De-Schafer-Csanyi__DS_l9f0rjjqfd67_0 |
| Description | Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indium oxide catalyst, with and without platinum doping. |
| Authors |
Lars Schaaf Edvin Fako Sandip De Ansgar Schafer Gabor Csanyi |
| DOI |
10.60732/d16f9667
https://commons.datacite.org/doi.org/10.60732/d16f9667 https://doi.datacite.org/dois/10.60732%2Fd16f9667 https://doi.org/10.60732/d16f9667 Cite as: Schaaf, L., Fako, E., De, S., Schafer, A., and Csanyi, G. "COHInPt schaaf 2023." ColabFit, 2023. https://doi.org/10.60732/d16f9667. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (1.17%)
H (1.65%) In (38.38%) O (58.76%) Pt (0.04%) |
| Number of Configurations | 1,994 |
| Number of Atoms | 163,746 |
| Publication Link | https://doi.org/10.48550/arXiv.2301.09931 |
| Data Source Link | https://doi.org/10.5281/zenodo.8268726 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_l9f0rjjqfd67_0 |
| Downloads | 13 |
| Files | colabfitspec.json |
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