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--- |
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license: bsd-3-clause |
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--- |
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# PET MAD - A universal interatomic potential for advanced materials modeling |
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This repository contains a set of PyTorch models checkpoints for PET MAD universal interatomic potential. |
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The model can be downloaded directly from Hugging Face and loaded for use with PyTorch. |
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## List of available models |
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- PET MAD v1.1.0 (dev) |
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- PET MAD v1.0.2 (paper) |
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- PET MAD v1.0.1 |
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- PET MAD v1.0.0 |
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- PET MAD v0.4.1 (deprecated) |
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- PET MAD v0.3.2 (deprecated) |
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## Downloading the Model |
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To download the model, you can use `wget` or `curl` to download the model checkpoint directly from the Hugging Face repository. |
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```bash |
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wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt |
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``` |
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Alternatively, you can use the `metatrain` library, which will allow you to download and export the model to a TorchScript format, and save the extensions, if there are any, to the `extensions/` folder. To install `metatrain`, run the following command: |
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```bash |
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pip install metatrain[pet] |
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``` |
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Then, you can export the model using the following command: |
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```bash |
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mtt export https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt |
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``` |
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## Usage |
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To see the examples of how to use the model, please refer to the PET-MAD GitHub [repository](https://github.com/lab-cosmo/pet-mad). |
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## Changelog |
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- v1.1.0 - Dev. version of the PET-MAD with the non-conservative forces and stresses. |
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This version has notably worse performance on molecular systems, |
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and is not recommended for production use, as for now. |
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- v1.0.2 - The stable release version of the PET-MAD, which is used in the paper. |
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- v1.0.1 - Same model as v1.0.0 but with the new PET implementation in metatrain. |
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- v1.0.0 - Initial release of the PET MAD model with the the old PET implementation. |
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- v0.4.1 - Technical pre-relase |
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- v0.3.2 - Technical pre-relase |
