Introduces UQ extension to KLIFF using PTMCMC to quantify uncertainty from parameter variation and IP functional form inadequacy, demonstrated on Stillinger-Weber potential for silicon.
Uncertainty quantifi- cation and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
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Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Introduces UQ extension to KLIFF using PTMCMC to quantify uncertainty from parameter variation and IP functional form inadequacy, demonstrated on Stillinger-Weber potential for silicon.