Dataset

aleatoric_epistemic_error_AIC2023


Download Original Data Files 1.7 MB
Download Dataset Parquet Files 7.8 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
aleatoric_epistemic_error_AIC2023
Extended ID :
aleatoric_epistemic_error_AIC2023__Goswami-Kaser-Bemish-Meuwly__DS_pms72aqfzc4v_0
ColabFit ID :
DS_pms72aqfzc4v_0
Files :
colabfitspec.json
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.
Num. Configurations :
28,808
Num. Atoms :
115,232
Downloads :
34
Calculated Property Types :
atomic_forces energy
Elements :
C (25.0%) H (50.0%) O (25.0%)
Methods :
MP2
Software :
Gaussian 09
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 :
Report an issue with this dataset

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.