This page summarizes all the pretrained models released as part of the Open Catalyst Project. All models were trained using this codebase.
- All configurations for these 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/2010.09990 and https://github.com/Open-Catalyst-Project/ocp/blob/master/DATASET.md.
| 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:
@article{ocp_dataset,
author = {Chanussot*, Lowik and Das*, Abhishek and Goyal*, Siddharth and Lavril*, Thibaut and Shuaibi*, Muhammed and Riviere, Morgane and Tran, Kevin and Heras-Domingo, Javier and Ho, Caleb and Hu, Weihua and Palizhati, Aini and Sriram, Anuroop and Wood, Brandon and Yoon, Junwoong and Parikh, Devi and Zitnick, C. Lawrence and Ulissi, Zachary},
title = {Open Catalyst 2020 (OC20) Dataset and Community Challenges},
journal = {ACS Catalysis},
year = {2021},
doi = {10.1021/acscatal.0c04525},
}