Quickstart#

This quickstart demonstrates a minimal end-to-end build workflow: select a MOF family, provide linker data, build the framework, and export files.

1. Import core classes#

from veloxchem.molecule import Molecule
from mofbuilder import MetalOrganicFrameworkBuilder

2. Inspect available topology options#

builder = MetalOrganicFrameworkBuilder(mof_family="HKUST-1")
builder.list_available_mof_families()
builder.list_available_metals("HKUST-1")

3. Configure and build a framework#

linker = Molecule.read_smiles("O=C([O-])c1ccc(cc1)C(=O)[O-]")

builder.node_metal = "Cu"
builder.linker_molecule = linker
builder.supercell = (1, 1, 1)

framework = builder.build()

At this point, framework is a Framework object containing graph/cell data and writer/MD-preparation helpers.

4. Export structure files#

framework.write(
    format=["cif", "xyz", "gro"],
    filename="output/hkust1"
)

5. Optional next steps#

  • Add solvents with framework.solvate(...)

  • Prepare MD input files with framework.md_prepare()

  • Run dynamics with framework.md_driver.run_pipeline(...)

For complete examples, continue to Examples.
For full public API details, see API Reference.