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registry.yaml
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registry.yaml
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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)