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.

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:

pip install metatrain[pet]

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

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.

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