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moved weights to s3 #38

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Dec 19, 2024
Merged

moved weights to s3 #38

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10 changes: 5 additions & 5 deletions MODELS.md
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Original file line number Diff line number Diff line change
Expand Up @@ -3,11 +3,11 @@

| Model Name | Link | MD5 Hash | Matbench Discovery | D3 Corrections | Notes |
|------------|------|----------|---------------------|-----------------|-------|
| **orb-v1** | [link](https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orbff-v1-20240827.ckpt) | 92897eda08609425ee001955c7885139 | Yes | No | Full dataset pretraining, MPTraj + Alexandria finetuning |
| **orb-mptraj-only-v1** | [link](https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orbff-mptraj-only-v1-20240827.ckpt) | ff42a2bc1e1f50b5f3ee2a20b83cf3a2 | Yes | No | MPTraj pretraining and finetuning only |
| **orb-d3-v1** | [link](https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-v1-20240902.ckpt) | 470c7d3482ead3bc97cd4b46382d5e47 | No | Yes | Full dataset pretraining, MPTraj + Alexandria finetuning, integrated D3 corrections |
| **orb-d3-sm-v1** | [link](https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-sm-v1-20240902.ckpt) | 64fe91603e46ad5fa695525e3f1e9397 | No | Yes | First 10 layers of a pretrained model finetuned on mptrj + alexandria with D3 corrections |
| **orb-d3-xs-v1** | [link](https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-xs-v1-20240902.ckpt) | 79d042f9f16c4407795426a75498fbb7 | No | Yes | First 5 layers of a pretrained model finetuned on mptrj + alexandria with D3 corrections |
| **orb-v1** | [link](https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orbff-v1-20240827.ckpt) | 92897eda08609425ee001955c7885139 | Yes | No | Full dataset pretraining, MPTraj + Alexandria finetuning |
| **orb-mptraj-only-v1** | [link](https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orbff-mptraj-only-v1-20240827.ckpt) | ff42a2bc1e1f50b5f3ee2a20b83cf3a2 | Yes | No | MPTraj pretraining and finetuning only |
| **orb-d3-v1** | [link](https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-v1-20240902.ckpt) | 470c7d3482ead3bc97cd4b46382d5e47 | No | Yes | Full dataset pretraining, MPTraj + Alexandria finetuning, integrated D3 corrections |
| **orb-d3-sm-v1** | [link](https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-sm-v1-20240902.ckpt) | 64fe91603e46ad5fa695525e3f1e9397 | No | Yes | First 10 layers of a pretrained model finetuned on mptrj + alexandria with D3 corrections |
| **orb-d3-xs-v1** | [link](https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-xs-v1-20240902.ckpt) | 79d042f9f16c4407795426a75498fbb7 | No | Yes | First 5 layers of a pretrained model finetuned on mptrj + alexandria with D3 corrections |



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10 changes: 5 additions & 5 deletions orb_models/forcefield/pretrained.py
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Original file line number Diff line number Diff line change
Expand Up @@ -90,7 +90,7 @@ def load_model_for_inference(


def orb_v2(
weights_path: str = "https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-v2-20241011.ckpt", # noqa: E501
weights_path: str = "https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v2-20241011.ckpt", # noqa: E501
device: Union[torch.device, str] = None,
):
"""Load ORB v2."""
Expand Down Expand Up @@ -130,7 +130,7 @@ def orb_v2(


def orb_mptraj_only_v2(
weights_path: str = "https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-mptraj-only-v2-20241014.ckpt", # noqa: E501
weights_path: str = "https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-mptraj-only-v2-20241014.ckpt", # noqa: E501
device: Union[torch.device, str] = None,
):
"""Load ORB MPTraj Only v2."""
Expand All @@ -139,7 +139,7 @@ def orb_mptraj_only_v2(


def orb_d3_v2(
weights_path: str = "https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-v2-20241011.ckpt", # noqa: E501
weights_path: str = "https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-v2-20241011.ckpt", # noqa: E501
device: Union[torch.device, str] = None,
):
"""Load ORB D3 v2."""
Expand Down Expand Up @@ -179,7 +179,7 @@ def orb_d3_v2(


def orb_d3_sm_v2(
weights_path: str = "https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-sm-v2-20241011.ckpt", # noqa: E501
weights_path: str = "https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-sm-v2-20241011.ckpt", # noqa: E501
device: Union[torch.device, str] = None,
):
"""Load ORB D3 v2."""
Expand Down Expand Up @@ -221,7 +221,7 @@ def orb_d3_sm_v2(


def orb_d3_xs_v2(
weights_path: str = "https://storage.googleapis.com/orbitalmaterials-public-models/forcefields/orb-d3-xs-v2-20241011.ckpt", # noqa: E501
weights_path: str = "https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-d3-xs-v2-20241011.ckpt", # noqa: E501
device: Union[torch.device, str] = None,
):
"""Load ORB D3 xs v2."""
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