Table 6 Errors of robust posterior predictions of RDF, density and diffusion coefficient using LJ 6–12 and LJ 6-\(p\). We denote \({S}_{1}=\{{L}_{4},{L}_{5}\}\) (all inferences produce the correct argon phase), \({S}_{2}=\{{L}_{3}-{L}_{5},V\}\) (\({B}_{p,Q}\) produces wrong phase), \({S}_{3}=\{{L}_{1}-{L}_{5},V\}\) (\({B}_{p,Q}\) and \(H{B}_{\mathrm{12,}R}\) produce wrong phase).
Δ RDF | \({\boldsymbol{\Delta }}{\boldsymbol{\rho }}\) | \({\boldsymbol{\Delta }}{\boldsymbol{D}}\) | |||||||
|---|---|---|---|---|---|---|---|---|---|
\({{\boldsymbol{S}}}_{{\bf{1}}}\) | \({{\boldsymbol{S}}}_{{\bf{2}}}\) | \({{\boldsymbol{S}}}_{{\bf{3}}}\) | \({{\boldsymbol{S}}}_{{\bf{1}}}\) | \({{\boldsymbol{S}}}_{{\bf{2}}}\) | \({{\boldsymbol{S}}}_{{\bf{3}}}\) | \({{\boldsymbol{S}}}_{{\bf{1}}}\) | \({{\boldsymbol{S}}}_{{\bf{2}}}\) | \({{\boldsymbol{S}}}_{{\bf{3}}}\) | |
\({B}_{p,Q}\) | 0.087 | — | — | 0.118 | — | — | 0.136 | — | — |
\(H{B}_{\mathrm{12,}R}\) | 0.071 | 0.050 | — | 0.029 | 0.108 | — | 0.009 | 1.573 | — |
\(H{B}_{p,R}\) | 0.016 | 0.024 | 0.027 | 0.011 | 0.068 | 0.049 | 0.043 | 1.230 | 0.898 |
