QM Interfaces

QM interfaces connect ALF to electronic structure engines.

Available QM interface modules

ALF currently includes several QM interface modules:

1. alframework.qm_interfaces.ase_calculator_interface Generic QM task wrappers for use with ASE calculators.

2. alframework.qm_interfaces.orca5_interface Interface for ORCA, including task and parsing utilities for single-point calculations and property extraction.

3. alframework.qm_interfaces.vaspase_interface Interface for the Vienna ab initio Simulation Package (VASP) plane-wave electronic structure code.

Choosing a QM interface

Use ase_calculator_interface when your QM engine is exposed through an ASE calculator and you want a general integration path.

Use orca5_interface when your workflow is built around ORCA input blocks and ORCA-specific output parsing.

Use vaspase_interface when your workflow requires VASP-specific controls and file handling beyond the generic ASE path.

QM interface API links

You can link from this guide directly to API pages:

• QM interfaces package API

• ASE calculator interface module

• ORCA interface module

• VASP interface module

Related examples

See Simple Water Example and Reactive Sampling Example for ORCA-backed workflows, and Molten Salt Example for a VASP-backed workflow.