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.
Interatomic potentials from first- principles calculations: The force-matching method
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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.