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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) |