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_3601-RKHS-clean_DS_pms72aqfzc4v_0 CS_aleatoric_epistemic_error_AIC2023__ch2o_clean-force-energy_DS_pms72aqfzc4v_0 CS_aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-6_DS_pms72aqfzc4v_0 CS_aleatoric_epistemic_error_AIC2023__ch2o_noise_force_10-7_DS_pms72aqfzc4v_0 CS_aleatoric_epistemic_error_AIC2023__ch2o_perturbed_energy_10-7_DS_pms72aqfzc4v_0 CS_aleatoric_epistemic_error_AIC2023_ch2o_noise_force_10-5_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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