Interaction Energy Decomposition

Interaction energy decomposition workflow - SAPT0 decomposition between molecular fragments.

InteractionEnergyDecompositionResult `dataclass`

InteractionEnergyDecompositionResult(
    workflow_data: dict[str, Any],
    workflow_type: str,
    workflow_uuid: str,
    complete: bool = True,
)

Bases: WorkflowResult

Result from an interaction energy decomposition workflow.

fragment1_indices `property`

fragment1_indices: list[int]

Atom indices (1-indexed) defining fragment 1.

total_interaction_energy `property`

total_interaction_energy: float | None

Total interaction energy (kcal/mol).

electrostatic_interaction_energy `property`

electrostatic_interaction_energy: float | None

Electrostatic interaction energy (kcal/mol).

exchange_interaction_energy `property`

exchange_interaction_energy: float | None

Exchange interaction energy (kcal/mol).

dispersion_interaction_energy `property`

dispersion_interaction_energy: float | None

Dispersion interaction energy (kcal/mol).

induction_interaction_energy `property`

induction_interaction_energy: float | None

Induction interaction energy (kcal/mol).

submit_interaction_energy_decomposition_workflow

submit_interaction_energy_decomposition_workflow(
    initial_molecule: StructureInput,
    fragment1_indices: list[int],
    method: Literal["sapt0"] = "sapt0",
    basis_set: str = "jun-cc-pVDZ",
    name: str = "Interaction Energy Decomposition",
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
    is_draft: bool = False,
) -> Workflow

Submits an interaction energy decomposition (SAPT0) workflow to the API.

Decomposes the interaction energy between two molecular fragments into electrostatic, exchange, dispersion, and induction components.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput`	Dimer molecule to decompose.	required
`fragment1_indices`	`list[int]`	Atom indices (1-indexed) defining fragment 1. Fragment 2 is all remaining atoms.	required
`method`	`Literal['sapt0']`	Energy decomposition method. Currently only `"sapt0"` is supported.	`'sapt0'`
`basis_set`	`str`	Basis set for the calculation. Defaults to `"jun-cc-pVDZ"`.	`'jun-cc-pVDZ'`
`name`	`str`	Name of the workflow.	`'Interaction Energy Decomposition'`
`folder_uuid`	`str \| None`	UUID of the folder to place the workflow in.	`None`
`folder`	`Folder \| None`	Folder object to store the workflow in.	`None`
`max_credits`	`int \| None`	Maximum number of credits to use for the workflow.	`None`
`webhook_url`	`str \| None`	URL that Rowan will POST to when the workflow completes.	`None`
`is_draft`	`bool`	If True, submit the workflow as a draft without starting execution.	`False`

Returns:

Type	Description
`Workflow`	Workflow object representing the submitted workflow.

Raises:

Type	Description
`ValueError`	If both folder and folder_uuid are provided, or if fragment 1 contains atoms covalently bonded to atoms outside fragment 1.
`requests.HTTPError`	if the request to the API fails.

Interaction Energy Decomposition