Sorted distance vector

This calculator is registered with the sorted_distances name.

SortedDistances hyper-parameters

Show full JSON schema

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "title": "SortedDistances",
  "description": "Sorted distances vector representation of an atomic environment.\n\n Each atomic center is represented by a vector of distance to its neighbors\n within the spherical `cutoff`, sorted from smallest to largest. If there are\n less neighbors than `max_neighbors`, the remaining entries are filled with\n `cutoff` instead.\n\n Separate types for neighbors are represented separately, meaning that the\n `max_neighbors` parameter applies one atomic type at the time.",
  "type": "object",
  "properties": {
    "cutoff": {
      "description": "Spherical cutoff to use for atomic environments",
      "type": "number",
      "format": "double"
    },
    "max_neighbors": {
      "description": "Maximal number of neighbors of a given atomic type a center is\n allowed to have. This is also the dimensionality of the features.",
      "type": "integer",
      "format": "uint",
      "minimum": 0
    },
    "separate_neighbor_types": {
      "description": "Should separate neighbor types be represented separately?",
      "type": "boolean"
    }
  },
  "required": [
    "cutoff",
    "max_neighbors",
    "separate_neighbor_types"
  ]
}

Sorted distances vector representation of an atomic environment.

Each atomic center is represented by a vector of distance to its neighbors within the spherical cutoff, sorted from smallest to largest. If there are less neighbors than max_neighbors, the remaining entries are filled with cutoff instead.

Separate types for neighbors are represented separately, meaning that the max_neighbors parameter applies one atomic type at the time.

cutoff: number:

Spherical cutoff to use for atomic environments

max_neighbors: positive integer:

Maximal number of neighbors of a given atomic type a center is allowed to have. This is also the dimensionality of the features.

separate_neighbor_types: boolean:

Should separate neighbor types be represented separately?