Conformer Metadynamics

Run a metadynamics-based conformer ensemble search at a user-specified level of theory. This job is more expensive than standard ensemble generation but produces higher-accuracy conformer ensembles.

from atomiverse import Atoms, ConformerMetadynamics, LevelOfTheory

atoms = Atoms.from_smiles("CCO")

job = ConformerMetadynamics(
    atoms=atoms,
    charge=0,
    multiplicity=1,
    level_of_theory=LevelOfTheory(method="gfn2-xtb"),
)
job.submit()

result = job.require_result()
for conformer in result.conformers:
    print(conformer.rank, conformer.energy)

Inputs

atoms is the input structure.

charge and multiplicity describe the total charge and spin multiplicity.

level_of_theory specifies the QM method used during metadynamics sampling. Any level of theory supported by the platform is accepted (xTB, AIMNet, DFT).

is_transition_state=True switches to transition-state conformer search. Transition-state jobs require active_atoms.

Transition-State Ensembles

job = ConformerMetadynamics(
    atoms=ts_guess,
    charge=0,
    multiplicity=1,
    level_of_theory=LevelOfTheory(method="gfn2-xtb"),
    is_transition_state=True,
    active_atoms=[1, 4, 7],
)

active_atoms uses zero-based atom indices from the input structure.

Results

result.conformers is an ordered list. Each conformer contains:

• atoms – the conformer geometry
• energy – relative energy in kcal/mol
• rank – rank in the energy-ordered ensemble

Compute Resources

Conformer metadynamics is a compute-intensive job. Walltime scales with the chosen level of theory and the size of the molecule. Transition-state searches and solvated calculations require additional resources.

Molecule Size	Typical Walltime
≤ 30 atoms	~1–4 hours
≤ 80 atoms	~4–12 hours
> 80 atoms	~12–48 hours