Models

The machine-learned interatomic potentials (MLIPs) known to ML-PEG are listed below, with the configuration defined in ml_peg/models/models.yml. Models marked (not currently enabled) are commented out in models.yml and are not run in the current benchmarks; they are listed here for completeness.

Note

Citations and longer descriptions are still to be added for each model.

MACE

mace-mp-0a

mace-mp-0a:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    model: "medium"

mace-mp-0b3

mace-mp-0b3:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    model: "medium-0b3"

mace-mpa-0

mace-mpa-0:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    model: "medium-mpa-0"

mace-omat-0

mace-omat-0:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    model: "medium-omat-0"

mace-matpes-r2scan

mace-matpes-r2scan:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: r2SCAN
  kwargs:
    model: "mace-matpes-r2scan-0"
    head: "matpes_pbe"
  dispersion_kwargs:
    xc: r2scan
    label: D4

mace-mh-1-omat

mace-mh-1-omat:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    model: "mh-1"
    head: omat_pbe

MACE-OFF23(L)

MACE-OFF23(L):
  module: mace.calculators
  class_name: mace_off
  device: "auto"
  trained_on_dispersion: true
  kwargs:
    name: large

mace-omol

mace-omol:
  module: mace.calculators
  class_name: mace_omol
  device: "auto"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V/def2-TZVPD
  kwargs:
    model: "extra_large"

mace-mh-1-omol

mace-mh-1-omol:
  module: mace.calculators
  class_name: mace_mp
  device: "auto"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V/def2-TZVPD
  kwargs:
    model: "mh-1"
    head: omol

mace-polar-1-s

mace-polar-1-s:
  module: mace.calculators
  class_name: mace_polar
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V
  kwargs:
    model: "polar-1-s"

mace-polar-1-m

mace-polar-1-m:
  module: mace.calculators
  class_name: mace_polar
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V
  kwargs:
    model: "polar-1-m"

mace-polar-1-l

mace-polar-1-l:
  module: mace.calculators
  class_name: mace_polar
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V
  kwargs:
    model: "polar-1-l"

Orb

orb-v3-consv-inf-omat

orb-v3-consv-inf-omat:
  module: orb_models.inference.calculator
  class_name: OrbCalc
  device: "cpu"
  trained_on_dispersion: false
  level_of_theory: PBE
  kwargs:
    name: "orb_v3_conservative_inf_omat"

orb-v3-consv-omol

orb-v3-consv-omol:
  module: orb_models.forcefield.inference.calculator
  class_name: OrbCalc
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: PBE
  kwargs:
    name: "orb_v3_conservative_omol"

PET

pet-mad

pet-mad:
  module: pet_mad.calculator
  class_name: PETMADCalculator
  device: "cpu"
  trained_on_dispersion: false
  level_of_theory: PBEsol
  kwargs:
    version: "v1.0.2"
  dispersion_kwargs:
    xc: pbesol

UMA (FairChem)

uma-s-1p1-omat

uma-s-1p1-omat:
  module: fairchem.core
  class_name: FAIRChemCalculator
  device: "cpu"
  level_of_theory: PBE
  trained_on_dispersion: false
  kwargs:
    model_name: "uma-s-1p1"
    task_name: "omat"

uma-m-1p1-omat

uma-m-1p1-omat:
  module: fairchem.core
  class_name: FAIRChemCalculator
  device: "cpu"
  level_of_theory: PBE
  trained_on_dispersion: false
  kwargs:
    model_name: "uma-m-1p1"
    task_name: "omat"

uma-s-1p1-omol

uma-s-1p1-omol:
  module: fairchem.core
  class_name: FAIRChemCalculator
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V/def2-TZVPD
  kwargs:
    model_name: "uma-s-1p1"
    task_name: "omol"

uma-s-1p2-omol

uma-s-1p2-omol:
  module: fairchem.core
  class_name: FAIRChemCalculator
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V/def2-TZVPD
  kwargs:
    model_name: "uma-s-1p2"
    task_name: "omol"

uma-m-1p1-omol

uma-m-1p1-omol:
  module: fairchem.core
  class_name: FAIRChemCalculator
  device: "cpu"
  trained_on_dispersion: true
  level_of_theory: ωB97M-V/def2-TZVPD
  kwargs:
    model_name: "uma-m-1p1"
    task_name: "omol"

MatterSim

mattersim-5M

mattersim-5M:
  module: mattersim.forcefield
  class_name: MatterSimCalculator
  device: "cpu"
  load_path: "mattersim-v1.0.0-5m"
  trained_on_dispersion: false
  level_of_theory: PBE

GRACE

GRACE-2L-OAM

GRACE-2L-OAM:
  module: tensorpotential.calculator
  class_name: TPCalculator
  device: "cpu"
  trained_on_dispersion: false
  kwargs:
    model: "<local path to the GRACE-2L-OAM model>"