Dataset
aleatoric_epistemic_error_AIC2023
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| Name | aleatoric_epistemic_error_AIC2023 |
|---|---|
| Extended ID | aleatoric_epistemic_error_AIC2023__Goswami-Kaser-Bemish-Meuwly__DS_pms72aqfzc4v_0 |
| Description | Dataset for H2CO, with and without added noise for testing the effects of noise on quality of fit. Configurations sets are included for clean energy values with different levels of gaussian noise added to atomic forces (including a set with no noise added), and energies perturbed at different levels (including a set with no perturbation). Configuration sets correspond to individual files found at the data link. |
| Authors |
Sugata Goswami Silvan Käser Raymond J. Bemish Markus Meuwly |
| DOI |
10.60732/76701b84
https://commons.datacite.org/doi.org/10.60732/76701b84 https://doi.datacite.org/dois/10.60732%2F76701b84 https://doi.org/10.60732/76701b84 Cite as: Goswami, S., Käser, S., Bemish, R. J., and Meuwly, M. "aleatoric epistemic error AIC2023." ColabFit, 2024. https://doi.org/10.60732/76701b84. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
C (25.0%)
H (50.0%) O (25.0%) |
| Number of Configurations | 28,808 |
| Number of Atoms | 115,232 |
| Publication Link | https://doi.org/10.1016/j.aichem.2023.100033 |
| Data Source Link | https://github.com/MMunibas/noise |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_pms72aqfzc4v_0 |
| Downloads | 15 |
| Files | colabfitspec.json |
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