This page summarizes all the pretrained models released as part of the Open Catalyst Project. All models were trained using this codebase in October 2020.
- All configurations for these baseline models are available in the
configs/directory. - All of these models are trained on various splits of the OC20 S2EF / IS2RE datasets. For details, see https://arxiv.org/abs/2010.09990v1 and https://github.com/Open-Catalyst-Project/ocp/blob/master/DATASET.md.
- All model checkpoints were created using Pytorch 1.6. Please follow steps listed in the readme to set up your conda environment with correct package versions.
| model | split | downloadable link | val ID force MAE |
|---|---|---|---|
| SchNet | All | https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/s2ef/schnet_all_forceonly.pt | 0.0443 |
| DimeNet++ | All | https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/s2ef/dimenetpp_all_forceonly.pt | 0.0334 |
| DimeNet++-Large | All | https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/s2ef/dimenetpp_large_all_forceonly.pt | 0.02825 |
| DimeNet++ | 20M+Rattled | https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/s2ef/dimenetpp_20M_rattled_forceonly.pt | 0.0614 |
| DimeNet++ | 20M+MD | https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/s2ef/dimenetpp_20M_md_forceonly.pt | 0.0594 |
The Open Catalyst 2020 (OC20) dataset is licensed under a Creative Commons Attribution 4.0 License.
Please cite the following paper in any research manuscript using the OC20 dataset or pretrained models:
@misc{ocp_dataset,
title={The Open Catalyst 2020 (OC20) Dataset and Community Challenges},
author={Lowik Chanussot* and Abhishek Das* and Siddharth Goyal* and Thibaut Lavril* and Muhammed Shuaibi* and Morgane Riviere and Kevin Tran and Javier Heras-Domingo and Caleb Ho and Weihua Hu and Aini Palizhati and Anuroop Sriram and Brandon Wood and Junwoong Yoon and Devi Parikh and C. Lawrence Zitnick and Zachary Ulissi},
year={2020},
eprint={2010.09990},
archivePrefix={arXiv}
}