mlip_arena/models/registry.yaml

MACE-MP(M):
  module: externals
  class: MACE_MP_Medium
  family: mace-mp
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - atomind/mptrj # TODO: fake HF dataset repo
  cpu-tasks:
    - alexandria
    - qmof
  gpu-tasks:
    - homonuclear-diatomics
    - stability
  github: https://github.com/ACEsuit/mace
  doi: https://arxiv.org/abs/2401.00096
  date: 2023-12-29
  prediction: EFS
  nvt: true
  npt: true

CHGNet:
  module: externals
  class: CHGNet
  family: chgnet
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - atomind/mptrj
  gpu-tasks:
    - homonuclear-diatomics
    - stability
  prediction: EFSM
  nvt: true
  npt: true

EquiformerV2(OC22):
  module: externals
  class: EquiformerV2
  family: equiformer
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - ocp
  gpu-tasks:
    - homonuclear-diatomics
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2306.12059
  prediction: EF
  nvt: true
  npt: false

eSCN(OC20):
  module: externals
  class: eSCN
  family: escn
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - ocp
  gpu-tasks:
    - homonuclear-diatomics
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2302.03655
  prediction: EF
  nvt: true
  npt: false

MACE-OFF(M):
  module: externals
  class: MACE_OFF_Medium
  family: mace-off
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - atomind/mptrj # TODO: fake HF dataset repo
  cpu-tasks:
    - alexandria
    - qmof
  gpu-tasks:
    - homonuclear-diatomics
  github: https://github.com/ACEsuit/mace
  doi: https://arxiv.org/abs/2312.15211
  date: 2023-12-29
  prediction: EFS
  nvt: true
  npt: true

ALIGNN:
  module: externals
  class: ALIGNN
  family: alignn
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - atomind/mptrj
  gpu-tasks:
    - homonuclear-diatomics
  prediction: EFS
  nvt: true
  npt: true