Process Search

The aKMC method can ask clients to do a saddle search, find connecting minima, and calculate prefactors all within the context of this job.

Configuration

[Process Search]

pydantic model eon.schema.ProcessSearchConfig

Show JSON schema

{
   "title": "ProcessSearchConfig",
   "type": "object",
   "properties": {
      "minimization_offset": {
         "default": null,
         "description": "This is the distance images bracketing the saddle are displaced.",
         "title": "Minimization Offset",
         "type": "number"
      },
      "minimize_first": {
         "default": true,
         "description": "Every time a process search is run by a client the reactant will be minimized first before doing any saddle searches.",
         "title": "Minimize First",
         "type": "boolean"
      }
   }
}

Config:

• use_attribute_docstrings: bool = True

Fields:

• minimization_offset (float)

• minimize_first (bool)

field minimization_offset: float = None

After a saddle is found, images are placed on either side of the saddle along the mode and minimized to ensure that the saddle is connected to the original minimum and to locate the product state. This defaults to being the same as eon.schema.OptimizerConfig.max_move

This is the distance images bracketing the saddle are displaced.

field minimize_first: bool = True

Every time a process search is run by a client the reactant will be minimized first before doing any saddle searches.