Atomic Composition

This calculator is registered with the atomic_composition name.

AtomicComposition hyper-parameters

Show full JSON schema

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "title": "AtomicComposition",
  "description": "An atomic composition calculator for obtaining the stoichiometric\n information.\n\n For `per_system=False` calculator has one property `count` that is `1` for\n all atoms, and has a sample index that indicates the central atom type.\n\n For `per_system=True` a sum for each system is performed and the number of\n atoms per system is saved. The only sample left is names `system`.\n\n Positions/cell gradients of the composition are zero everywhere. Therefore,\n the gradient data will only be an empty array.",
  "type": "object",
  "properties": {
    "per_system": {
      "description": "Sum atom numbers for each system.",
      "type": "boolean"
    }
  },
  "required": [
    "per_system"
  ]
}

An atomic composition calculator for obtaining the stoichiometric information.

For per_system=False calculator has one property count that is 1 for all atoms, and has a sample index that indicates the central atom type.

For per_system=True a sum for each system is performed and the number of atoms per system is saved. The only sample left is names system.

Positions/cell gradients of the composition are zero everywhere. Therefore, the gradient data will only be an empty array.

per_system: boolean:

Sum atom numbers for each system.