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 None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

Cite as: Goswami, S., Käser, S., Bemish, R. J., and Meuwly, M. "aleatoric epistemic error AIC2023." ColabFit, 2024. https://doi.org/None.
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
Links https://github.com/MMunibas/noise
https://doi.org/10.1016/j.aichem.2023.100033
Configuration Sets by Name aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-6 — Configurations with clean RKHS energies and noisy forces with Gaussian noise with amplitude of 10-6 eV/angstrom (2.31 X 10-5 kcal/mol/angstrom)
aleatoric_epistemic_error_AIC2023__ch2o_3601-RKHS-clean — Configurations containing clean RKHS energies. Forces are zero.
aleatoric_epistemic_error_AIC2023__ch2o_perturbed_energy_10-7 — Configurations containing perturbed energies with amplitude of 10-7 eV (2.31 X 10-6 kcal/mol)
aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-7 — Configurations with clean RKHS energies and noisy forces with Gaussian noise with amplitude of 10-7 eV/angstrom (2.31 X 10-6 kcal/mol/angstrom)
aleatoric_epistemic_error_AIC2023__ch2o_clean-force-energy — Configurations with clean RKHS energies and forces
aleatoric_epistemic_error_AIC2023_ch2o_noise_force_10-5 — Configurations with clean RKHS energies and noisy forces with Gaussian noise with amplitude of 10-5 eV/angstrom (2.31 X 10-4 kcal/mol/angstrom)
aleatoric_epistemic_error_AIC2023_ch2o_perturbed_energy_10-5 — Configurations containing perturbed energies with amplitude of 10-6 eV (2.31 X 10-5 kcal/mol)
aleatoric_epistemic_error_AIC2023_ch2o_perturbed_energy_10-6 — Configurations containing perturbed energies with amplitude of 10-6 eV (2.31 X 10-5 kcal/mol)
Configuration Sets by ID CS_aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-6_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023__ch2o_3601-RKHS-clean_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023__ch2o_perturbed_energy_10-7_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-7_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023__ch2o_clean-force-energy_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023_ch2o_noise_force_10-5_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023_ch2o_perturbed_energy_10-5_DS_pms72aqfzc4v_0
CS_aleatoric_epistemic_error_AIC2023_ch2o_perturbed_energy_10-6_DS_pms72aqfzc4v_0
Calculated Properties
ColabFit ID DS_pms72aqfzc4v_0
Files colabfitspec.json

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