atomate2.forcefields.flowsΒΆ

Flows for forcefields.

Modules

elastic

Flows for calculating elastic constants.

eos

Flows to generate EOS fits using CHGNet, M3GNet, or MACE.

gruneisen

Flows for calculating Grueneisen-Parameters.

phonons

Flows for calculating phonons.

relax

Flows to combine a force field relaxation with another job (e.g. DFT relaxation).