max-soap/config.example.json at main · gtiders/max-soap · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
{
  "input": {
    "reference_dataset_path": "train.xyz",
    "paths": [
      "candidate_a.xyz",
      "candidate_b.extxyz"
    ],
    "recursive": false
  },
  "soap": {
    "cutoff_radius": 3.0,
    "smoothing_width": 0.5,
    "density_sigma": 0.2,
    "density_width": 0.5,
    "max_radial": 4,
    "max_angular": 4
  },
  "pca": {
    "variance_threshold": 0.99,
    "standardize": true,
    "epsilon": 1e-12
  },
  "novelty": {
    "top_novel_atom_fraction": 0.1,
    "residual_energy_threshold": 0.99
  },
  "selection": {
    "gamma_top_k": 3,
    "tau_low": 1.5,
    "tau_high": 5.0,
    "solver_epsilon": 1e-12
  },
  "cache": {
    "enabled": true,
    "directory": ".cache/max_soap"
  },
  "output": {
    "directory": "outputs",
    "write_atom_scores": true,
    "write_reference_input_xyz": true,
    "write_selected_candidates_xyz": true,
    "write_reference_final_xyz": true,
    "write_redundant_candidates_xyz": true,
    "write_high_risk_candidates_xyz": true,
    "selected_candidates_limit": 100
  }
}