Improvements in opt-example and co

examples/Opt-ACE-aHfO2/fit-opt-ace-ahfo2.jl

@@ -31,7 +31,7 @@ conf_train, conf_test = split(ds, n_train, n_test)
 
 # NEW: utilizty functions #######################################################
 
-function estimate_time(confs, iap; batch_size = 30)
+function estimate_time(confs, iap; batch_size = 50)
     if length(confs) < batch_size
         batch_size = length(confs)
     end
@@ -91,12 +91,16 @@ for (i, species, body_order, polynomial_degree, rcutoff, wL, csp, r0) in ho
                 csp               = csp,
                 r0                = r0)
     iap = LBasisPotential(basis)
+    ## Compute energy and force descriptors
     e_descr_new = compute_local_descriptors(conf_train, iap.basis, pbar = false)
     f_descr_new = compute_force_descriptors(conf_train, iap.basis, pbar = false)
     ds_cur = DataSet(conf_train .+ e_descr_new .+ f_descr_new)
+    ## Learn
     learn!(iap, ds_cur, weights, intercept)
+    ## Get true and predicted values
     e, e_pred = get_all_energies(ds_cur), get_all_energies(ds_cur, iap)
     f, f_pred = get_all_forces(ds_cur), get_all_forces(ds_cur, iap)
+    ## Compute metrics
     e_mae, e_rmse, e_rsq = calc_metrics(e_pred, e)
     f_mae, f_rmse, f_rsq = calc_metrics(f_pred, f)
     time_us  = estimate_time(conf_train, iap) * 10^6
@@ -109,17 +113,20 @@ for (i, species, body_order, polynomial_degree, rcutoff, wL, csp, r0) in ho
                             :f_rmse    => f_rmse,
                             :f_rsq     => f_rsq,
                             :time_us   => time_us)
+    ## Compute multi-objetive loss based on error and time
     if e_mae < e_mae_max &&
        f_mae < f_mae_max
        loss = time_us
     else
        loss = time_us + error * 10^3
     end
+    ## Print results
     println("")
     print("E_MAE:$(round(e_mae; digits=3)), ")
     print("F_MAE:$(round(f_mae; digits=3)), ")
     println("Time per force per atom | µs:$(round(time_us; digits=3))")
     flush(stdout)
+    ## Return loss
     push!(ho.history, (species, body_order, polynomial_degree, rcutoff, wL, csp, r0))
     push!(ho.results, (loss, metrics, iap))
 end
@@ -128,16 +135,16 @@ end
 
 # Prnt and save optimization results
 results = get_results(ho)
-println(results)
 @save_dataframe path results
+results
 
 # Optimal IAP
 opt_iap = ho.minimum[3]
 @save_var res_path opt_iap.β
 @save_var res_path opt_iap.β0
 @save_var res_path opt_iap.basis
 
-# Plot loss vs time
+# Plot error vs time
 err_time = plot_err_time(ho)
 @save_fig res_path err_time
 DisplayAs.PNG(err_time)