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.
Information geometry for multiparameter models: New per- spectives on the origin of simplicity
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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.