NonBonded EAM schema
A full description of the overall NonBonded EAM model.
Required Keys
- The following properties are required for the NonBonded EAM specification.
Key Name
Description
Field Type
density
Array of (discretized) atomic electron densities.
array[number]
embed
Array of embedding (discretized) energy terms. Default unit is kJ/mol.
array[number]
potential
Array of (discretized) pair potential interaction functions. Default unit is kJ/mol.
array[number]
Optional Keys
- The following keys are optional for the NonBonded EAM specification.
Key Name
Description
Field Type
embed_units
Units for the embedding energy term.
string
pair_units
Units for the pair potential interaction term.
string