diff --git a/autoplex/fitting/gap-defaults.json b/autoplex/fitting/gap-defaults.json index f6824d5e8..19ec8510b 100644 --- a/autoplex/fitting/gap-defaults.json +++ b/autoplex/fitting/gap-defaults.json @@ -1,7 +1,7 @@ { "general": { "at_file": "trainGAP.xyz", - "default_sigma": "{0.01 0.2 0.2 0.0}", + "default_sigma": "{0.001 0.05 0.05 0.0}", "energy_parameter_name": "REF_energy", "force_parameter_name": "REF_forces", "virial_parameter_name": "REF_virial", @@ -16,36 +16,39 @@ "cutoff": 6.5, "cutoff_transition_width": 0.5, "n_sparse": 15, - "covariance_type": "ard_se", + "covariance_type": "ARD_SE", "delta": 2.00 , - "theta_uniform": 2.0 , + "theta_uniform": 0.5 , "sparse_method": "uniform", "compact_clusters": "T" + "add_species": "T", }, "threeb": { "distance_Nb order": 3, "f0": 0.0, - "cutoff": 6.5, + "cutoff": 3.5, "cutoff_transition_width": 0.5, - "n_sparse": 150, + "n_sparse": 100, "covariance_type": "ard_se", "delta": 2.00 , - "theta_uniform": 2.0 , + "theta_uniform": 1.0 , "sparse_method": "uniform", - "compact_clusters": "T" + "compact_clusters": "T", + "add_species": "T", }, "soap": { "l_max": 6, - "n_max": 12, + "n_max": 10, "atom_sigma": 0.5, "zeta": 4, - "cutoff": 6.5, + "cutoff": 5.0, "cutoff_transition_width": 0.5, "central_weight": 1.0, - "n_sparse": 7000, + "n_sparse": 5000, "delta": 0.50, "f0": 0.0, "covariance_type": "dot_product", - "sparse_method": "cur_points" + "sparse_method": "cur_points", + "add_species": "T", } }