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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 |