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
    - combustion
  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
    - combustion
  github: https://github.com/CederGroupHub/chgnet
  doi: https://doi.org/10.1038/s42256-023-00716-3
  date: 2023-02-28
  prediction: EFSM
  nvt: true
  npt: true

M3GNet:
  module: externals
  class: M3GNet
  family: m3gnet
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - atomind/mptrj
  gpu-tasks:
    - homonuclear-diatomics
    - combustion
  github: https://github.com/materialsvirtuallab/matgl
  doi: https://doi.org/10.1038/s43588-022-00349-3
  date: 2022-02-05
  prediction: EFS
  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
    - combustion
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2306.12059
  date: 2023-06-21
  prediction: EF
  nvt: true
  npt: false

EquiformerV2(OC20):
  module: externals
  class: EquiformerV2OC20
  family: equiformer
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - ocp
  gpu-tasks:
    - homonuclear-diatomics
    - combustion
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2306.12059
  date: 2023-06-21
  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
    - combustion
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2302.03655
  date: 2023-02-07
  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: 2023-12-23
  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
    - combustion
  prediction: EFS
  nvt: true
  npt: true
  github: https://github.com/usnistgov/alignn
  doi: https://doi.org/10.1038/s41524-021-00650-1
  date: 2021-11-15

SevenNet:
  module: externals
  class: SevenNet
  family: sevennet
  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
    - combustion
  github: https://github.com/MDIL-SNU/SevenNet
  doi: https://doi.org/10.1021/acs.jctc.4c00190
  date: 2024-07-11
  prediction: EFS
  nvt: true
  npt: true