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Data for Uncertainty quantification for classical effective potentials: an extension to potfit
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Longbottom, Sarah and Brommer, Peter (2019) Data for Uncertainty quantification for classical effective potentials: an extension to potfit. [Dataset]
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Plain Text (Description of data)
114795 README.txt - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (2775b) |
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Archive (ZIP)
114795 SL_PB_MSMSE_DATA.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (529Kb) |
Official URL: http://wrap.warwick.ac.uk/114795
Abstract
Effective potentials are an essential ingredient of classical molecular dynamics (MD) simulations. Little is understood of the consequences of representing the complex energy landscape of an atomic configuration by an effective potential or force field containing considerably fewer parameters. The probabilistic potential ensemble method has been implemented in the potfit force matching code. This introduces uncertainty quantification into the interatomic potential generation process. Uncertainties in the effective potential are propagated through MD to obtain uncertainties in quantities of interest, which are a measure of the confidence in the model predictions. We demonstrate the technique using three potentials for nickel: two simple pair potentials, Lennard-Jones and Morse, and a local density dependent embedded atom method (EAM) potential. A potential ensemble fit to density functional theory (DFT) reference data is constructed for each potential to calculate the uncertainties in lattice constants, elastic constants and thermal expansion. We quantitatively illustrate the cases of poor model selection and fit, highlighted by the uncertainties in the quantities calculated. This shows that our method can capture the effects of the error incurred in quantities of interest resulting from the potential generation process without resorting to comparison with experiment or DFT, which is an essential part to assess the predictive power of MD simulations.
Item Type: | Dataset | ||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Type of Data: | Various | ||||||
Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Simulation methods, Density functionals, Nickel | ||||||
Publisher: | University of Warwick, School of Engineering | ||||||
Official Date: | 8 March 2019 | ||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Media of Output (format): | .txt .pdf .xlsx .opju .xml .docx | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Copyright Holders: | University of Warwick | ||||||
Description: | This dataset contains the necessary input files and basic instructions to reproduce the results in the article: Longbottom et al 2019 Modelling Simul. Mater. Sci. Eng. https://doi.org/10.1088/1361-651X/ab0d75. The results and included files have been used to illustrate the process of quantifying uncertainties in quantities of interest (lattice constant, elastic constants and thermal expansion coefficient) predicted by three interatomic potential models (LJ, Morse and EAM), fitted to a basic Nickel reference dataset. The files have been organised in numerically ascending directories indicating the workflow of the data generation. A brief description of each is as follows: 0_reference_data: 1_potential_fit: 2_ensemble_generation: 3_lattice_constant_and_ECs: 4_thermal_expansion: |
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Date of first compliant deposit: | 12 March 2019 | ||||||
Date of first compliant Open Access: | 12 March 2019 | ||||||
RIOXX Funder/Project Grant: |
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