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.
Bayesian uncertainty quantification and propagation in molecular dynamics sim- ulations: A high performance computing framework
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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.