From 2ee82b52b1286e56a96cd242d0055ac12cef67cf Mon Sep 17 00:00:00 2001 From: Chuck Witt Date: Mon, 21 Oct 2024 08:38:55 -0400 Subject: [PATCH] Minimal essential changes. --- examples/Tutorial/ACEpotentials-Tutorial.jl | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/examples/Tutorial/ACEpotentials-Tutorial.jl b/examples/Tutorial/ACEpotentials-Tutorial.jl index c2f15de0..796dca33 100644 --- a/examples/Tutorial/ACEpotentials-Tutorial.jl +++ b/examples/Tutorial/ACEpotentials-Tutorial.jl @@ -303,8 +303,8 @@ using AtomsCalculators: potential_energy function assess_model(model, train_dataset) - plot([-164,-158], [-164,-158]; lc=:black, label="") - + plot([-164,-157], [-164,-157]; lc=:black, label="") + model_energies = [] model_std = [] for atoms in Si_dataset @@ -320,8 +320,8 @@ function assess_model(model, train_dataset) @sprintf("RMSE (MAE) For Entire Dataset: %.0f (%.0f) meV/atom", 1000*rmse, 1000*mae), titlefontsize = 8, yerror = model_std, - xlabel="Energy [eV/atom]", xlims=(-164,-158), - ylabel="Model Energy [eV/atom]", ylims=(-164,-158), + xlabel="Energy [eV/atom]", xlims=(-164,-157), + ylabel="Model Energy [eV/atom]", ylims=(-164,-157), aspect_ratio = :equal, color=1) model_energies = [ustrip(potential_energy(atoms, model)/length(atoms)) for atoms in train_dataset] @@ -407,7 +407,7 @@ r_cut = 6.0 rdf = ACEpotentials.get_rdf(tial_data, r_cut * u"Å") plt_TiTi = histogram(rdf[(:Ti, :Ti)], bins=100, xlabel = "", c = 1, ylabel = "RDF - TiTi", label = "", yticks = [], xlims = (0, r_cut) ) -plt_TiAl = histogram(rdf[(:Ti, :Ti)], bins=100, xlabel = "", c = 2, +plt_TiAl = histogram(rdf[(:Ti, :Al)], bins=100, xlabel = "", c = 2, ylabel = "RDF - TiAl", label = "", yticks = [], xlims = (0, r_cut) ) plt_AlAl = histogram(rdf[(:Al, :Al)], bins=100, xlabel = L"r [\AA]", c = 3, ylabel = "RDF - AlAl", label = "", yticks = [], xlims = (0, r_cut), )