Datasets with uncertainty quantification from DFT, MD, and experiments and their rescaled uncertainties after Bayesian automated weighting

Gabriel, Joshua J.; Paulson, Noah H.; Duong, Thien C.; Becker, Chandler A.; Tavazza, Francesca; Kattner, Ursula R.; Stan, Marius

simulation experiment metals and alloys DFT MD Uncertainty Quantification Bayesian automated weighting heat capacity enthalpy

Organizations

MDF Open

Year

2022

Source Name

gabriel_aluminum_bayesian_weighted_dft_md_experiments_cph

License

CC-BY 4.0

Contacts

jgabriel@anl.gov

DOI

10.18126/to2p-lmot View on Datacite

Get the Data

Excel spreadsheet contains sub-sheets of 1. the raw DFT, MD, and Experimental datasets named according to the convention adopted in https://doi.org/10.1016/j.mtla.2021.101216 2. the mean rescaled uncertainty of each heat capacity dataset of the solid and liquid phase of aluminum (Cp_Solid and Cp_Liquid) 3. the mean rescaled uncertainty of each heat capacity dataset of the solid and liquid phase of aluminum (H_Solid and H_Liquid)