Database-Compatible Recipes¶

Some materials databases are built from large collections of DFT calculations run with a specific, fixed workflow. To let users generate new entries that are consistent with one of these databases, quacc ships a set of recipes that reproduce those workflows.

Materials Project¶

The Materials Project is a database of computed properties for inorganic materials. It has used two generations of VASP workflows:

Legacy PBE(+U): the original PBE(+U) workflow used for the majority of the database.
PBEsol/r2SCAN (MP24): the newer workflow, which pre-relaxes with PBEsol before a production r2SCAN relaxation and static calculation.

Workflow	Relax Flow	Static Job	Extra Dependencies
Legacy PBE(+U)	quacc.recipes.vasp.mp_legacy.mp_gga_relax_flow	quacc.recipes.vasp.mp_legacy.mp_gga_static_job	`quacc[mp]`
PBEsol/r2SCAN (MP24)	quacc.recipes.vasp.mp24.mp_metagga_relax_flow	quacc.recipes.vasp.mp24.mp_metagga_static_job	`quacc[mp]`

QMOF Database¶

The QMOF Database is a collection of computed properties for metal-organic frameworks (MOFs). quacc.recipes.vasp.qmof.qmof_relax_job reproduces the QMOF Database's multi-step relaxation workflow (an optional pre-relaxation, loose position/volume relaxations, a production-quality double relaxation, and a final static calculation) in a single job.

Database	Relax Flow	Extra Dependencies
QMOF	quacc.recipes.vasp.qmof.qmof_relax_job	none

A standalone QMOF-compatible static calculation can be run through quacc.recipes.vasp.core.static_job directly, with preset="QMOFSet" (see QMOFSet.yaml).

A Representative Example¶

from ase.build import bulk
from quacc.recipes.vasp.mp24 import mp_metagga_relax_flow

# Make an Atoms object of a bulk Cu structure
atoms = bulk("Cu")

# Run the full MP24 (PBEsol/r2SCAN) relaxation workflow
result = mp_metagga_relax_flow(atoms)
print(result)