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  1. Workflows
  2. relaxation

Workflow Type

relaxation

Workflows for relaxing a crystal structure

Available calculators:

matproj
based on pymatgen's MPRelaxSet

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matproj-hse
based on pymatgen's MPHSERelaxSet

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matproj-metal
based on pymatgen's MPMetalRelaxSet

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matproj-scan
based on pymatgen's MPScanRelaxSet

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mit
based on pymatgen's MITRelaxSet

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mvl-grainboundary
based on pymatgen's MVLGBSet

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mvl-neb-endpoint
based on pymatgen's MVLCINEBEndPointSet

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mvl-slab
based on pymatgen's MVLGBSet(slab=True)

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quality00
bare-bones settings for randomly-created structures

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quality01
for randomly-created structures

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quality02
for randomly-created structures

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quality03
for randomly-created structures

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quality04
for randomly-created structures

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staged
runs a series of relaxations (00-04 quality)

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