M3GNetVaspRelaxMaker

class atomate2.forcefields.flows.relax.M3GNetVaspRelaxMaker(name='MLFF.M3GNet relax followed by a VASP relax', m3gnet_maker=<factory>, vasp_maker=<factory>)[source]

Bases: Maker

Maker to (pre)relax a structure using M3GNet and then run VASP.

Parameters:
  • name (str) – Name of the flow produced by this maker.

  • m3gnet_maker (.M3GNetRelaxMaker) – Maker to generate a M3GNet relaxation job.

  • vasp_maker (.BaseVaspMaker) – Maker to generate a VASP relaxation job.

make(structure)[source]

Create a flow with a M3GNet (pre)relaxation followed by a VASP relaxation.

Parameters:

structure (.Structure) – A pymatgen structure.

Returns:

A flow containing a M3GNet relaxation followed by a VASP relaxation

Return type:

Flow