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 | +-------------------------------------------------------------------------------------------------+--------------------------------------------------------------------------------------------------------------------------+----------------------------------------------------------------------------------+