---
license: bsd-3-clause
---

# PET MAD - A universal interatomic potential for advanced materials modeling

This repository contains a set of PyTorch models checkpoints for PET MAD universal interatomic potential. 
The model can be downloaded directly from Hugging Face and loaded for use with PyTorch.


## List of available models

- PET MAD v1.1.0 (dev)
- PET MAD v1.0.2 (paper)
- PET MAD v1.0.1
- PET MAD v1.0.0
- PET MAD v0.4.1 (deprecated)
- PET MAD v0.3.2 (deprecated)

       
## Downloading the Model

To download the model, you can use `wget` or `curl` to download the model checkpoint directly from the Hugging Face repository.

```bash
wget https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt
```

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:

```bash
pip install metatrain[pet]
```

Then, you can export the model using the following command: 

```bash
mtt export https://huggingface.co/lab-cosmo/pet-mad/resolve/v1.0.2/models/pet-mad-v1.0.2.ckpt
```

## Usage

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).


## Changelog

- v1.1.0 - Dev. version of the PET-MAD with the non-conservative forces and stresses.
           This version has notably worse performance on molecular systems,
           and is not recommended for production use, as for now.
- v1.0.2 - The stable release version of the PET-MAD, which is used in the paper.
- v1.0.1 - Same model as v1.0.0 but with the new PET implementation in metatrain.
- v1.0.0 - Initial release of the PET MAD model with the the old PET implementation.
- v0.4.1 - Technical pre-relase
- v0.3.2 - Technical pre-relase