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