Dataset

aleatoric_epistemic_error_AIC2023


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Species content of dataset


Name :
aleatoric_epistemic_error_AIC2023
Authors :
Sugata Goswami, Silvan Käser, Raymond J. Bemish, Markus Meuwly
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.
DOI :
https://doi.org/10.60732/76701b84 https://commons.datacite.org/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.
ColabFit ID :
DS_pms72aqfzc4v_0
Extended ID :
aleatoric_epistemic_error_AIC2023__Goswami-Kaser-Bemish-Meuwly__DS_pms72aqfzc4v_0
Date Added :
2024-10-09
License :
CC-BY-NC-ND-4.0
Downloads :
35
Num. Configurations :
28,808
Num. Atoms :
115,232
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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