mlip_arena/models/registry.yaml

MACE-MP(M):
  module: externals
  class: MACE_MP_Medium
  family: mace-mp
  package: mace-torch==0.3.4
  checkpoint: 2023-12-03-mace-128-L1_epoch-199.model
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - MPTrj # TODO: fake HF dataset repo
  cpu-tasks:
  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
  license: MIT

CHGNet:
  module: externals
  class: CHGNet
  family: chgnet
  package: chgnet==0.3.8
  checkpoint: v0.3.0
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - 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
  license: BSD-3-Clause

M3GNet:
  module: externals
  class: M3GNet
  family: matgl
  package: matgl==1.1.2
  checkpoint: M3GNet-MP-2021.2.8-PES
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - MPF
  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
  license: BSD-3-Clause

ORB:
  module: externals
  class: ORB
  family: orb
  package: orb-models==0.3.1
  checkpoint: orbff-v1-20240827.ckpt
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - MPTrj # TODO: fake HF dataset repo
    - Alexandria
  cpu-tasks:
  gpu-tasks:
    - homonuclear-diatomics
    - combustion
    - stability
  github: https://github.com/orbital-materials/orb-models
  doi: 
  date: 2024-09-03
  prediction: EFS
  nvt: true
  npt: true
  license: Apache-2.0

SevenNet:
  module: externals
  class: SevenNet
  family: sevennet
  package: sevenn==0.9.4
  checkpoint: 7net-0
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - MPTrj # TODO: fake HF dataset repo
  cpu-tasks:
  gpu-tasks:
    - homonuclear-diatomics
    - stability
    - 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
  license: GPL-3.0-only

eqV2(OMat):
  module: externals
  class: eqV2
  family: fairchem
  package: fairchem-core==1.2.0
  checkpoint: eqV2_86M_omat_mp_salex.pt
  username: fairchem # HF handle
  last-update: 2024-10-18T00:00:00
  datetime: 2024-10-18T00:00:00
  datasets:
    - OMat
    - MPTrj
    - Alexandria
  gpu-tasks:
    - homonuclear-diatomics
  prediction: EFS
  nvt: true
  npt: true
  date: 2024-10-18
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2410.12771
  license: Modified Apache-2.0 (Meta)


EquiformerV2(OC22):
  module: externals
  class: EquiformerV2
  family: equiformer
  package: fairchem-core==1.2.0
  checkpoint: EquiformerV2-lE4-lF100-S2EFS-OC22
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - OC22
  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
  license:

EquiformerV2(OC20):
  module: externals
  class: EquiformerV2OC20
  family: equiformer
  package: fairchem-core==1.2.0
  checkpoint: EquiformerV2-31M-S2EF-OC20-All+MD
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - OC20
  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
  package: fairchem-core==1.2.0
  checkpoint: eSCN-L6-M3-Lay20-S2EF-OC20-All+MD
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - OC20
  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
  license:

MACE-OFF(M):
  module: externals
  class: MACE_OFF_Medium
  family: mace-off
  package: mace-torch==0.3.4
  checkpoint: MACE-OFF23_medium.model
  username: cyrusyc
  last-update: 2024-03-25T14:30:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - SPICE # TODO: fake HF dataset repo
  cpu-tasks:
  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
  license: ASL

ALIGNN:
  module: externals
  class: ALIGNN
  family: alignn
  package: alignn==2024.5.27
  checkpoint: 2024.5.27
  username: cyrusyc
  last-update: 2024-07-08T00:00:00
  datetime: 2024-07-08T00:00:00
  datasets:
    - MP22
  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
  license:

DeepMD:
  module: externals
  class: DeepMD
  family: deepmd
  package: deepmd-kit==v3.0.0b4
  checkpoint: dp0808c_v024mixu.pth
  username: 
  last-update: 2024-10-09T00:00:00
  datetime: 2024-03-25T14:30:00 # TODO: Fake datetime
  datasets:
    - MPTrj # TODO: fake HF dataset repo
  github: https://github.com/deepmodeling/deepmd-kit/
  doi: https://arxiv.org/abs/2312.15492
  date: 2024-10-09
  prediction: EFS
  nvt: true
  npt: true
  license:

ORBv2:
  module: externals
  class: ORBv2
  family: orb
  package: orb-models==0.4.0
  checkpoint: orb-v2-20241011.ckpt
  username: 
  last-update: 2024-10-29T00:00:00
  datetime: 2024-10-29T00:00:00 # TODO: Fake datetime
  datasets:
    - MPTrj
    - Alexandria
  gpu-tasks:
    - homonuclear-diatomics
  github: https://github.com/orbital-materials/orb-models
  doi: 
  date: 2024-10-15
  prediction: EFS
  nvt: true
  npt: true
  license: Apache-2.0

ORBv2(MPTrj):
  module: externals
  class: ORBv2
  family: orb
  package: 
  checkpoint: orb-mptraj-only-v2-20241014.ckpt
  username: 
  last-update: 2024-10-29T00:00:00
  datetime: 2024-10-29T00:00:00 # TODO: Fake datetime
  datasets:
    - MPTrj
  github: https://github.com/orbital-materials/orb-models
  doi: 
  date: 2024-10-15
  prediction: EFS
  nvt: true
  npt: true
  license: Apache-2.0

eqV2(MPTrj-S):
  module: externals
  class: eqV2
  family: fairchem
  package: fairchem-core==1.2.0
  checkpoint: eqV2_31M_mp.pt
  username: fairchem # HF handle
  last-update: 2024-10-29T00:00:00
  datetime: 2024-10-29T00:00:00
  datasets:
    - MPTrj
  prediction: EFS
  nvt: true
  npt: true
  date: 2024-10-18
  github: https://github.com/FAIR-Chem/fairchem
  doi: https://arxiv.org/abs/2410.12771
  license: Modified Apache-2.0 (Meta)