Pretrained models

The UMA model has a number of nice features over the previous checkpoints:

1. It is state-of-the-art in out-of-domain prediction accuracy

2. The UMA small model is an energy conserving and smooth checkpoint, so should work much better for vibrational calculations, molecular dynamics, etc.

3. The UMA model is most likely to be updated in the future.

Legacy OMat pretrained models¶

• All config files for the OMat24 models are available in the configs/omat24 directory.

• All models are equiformerV2 S2EFS models

Note in order to download any of the model checkpoints from the links below, you will need to first request access through the OMAT24 Hugging Face page.

These checkpoints are trained on OMat24 only. Note that predictions are not Materials Project compatible.

MPTrj only models¶

These models are trained only on the MPTrj dataset.

Finetuned OMat models¶

These models are finetuned from the OMat pretrained checkpoints using MPTrj or MPTrj and sub-sampled trajectories from the 3D PBE Alexandria dataset, which we call Alex.

Please consider citing the following work if you use OMat24 models in your work,

@article{barroso-luqueOpenMaterials20242024,
    title = {Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models},
    author = {Barroso-Luque, Luis and Shuaibi, Muhammed and Fu, Xiang and Wood, Brandon M. and Dzamba, Misko and Gao, Meng and Rizvi, Ammar and Zitnick, C. Lawrence and Ulissi, Zachary W.},
    date = {2024-10-16},
    eprint = {2410.12771},
    eprinttype = {arXiv},
    doi = {10.48550/arXiv.2410.12771},
    url = {http://arxiv.org/abs/2410.12771},
}