Lowik Chanussot,
Abhishek Das,
Siddharth Goyal,
Thibaut Lavril,
Muhammed Shuaibi,
Morgane Riviere,
Kevin Tran,
Javier Heras-Domingo,
Caleb Ho,
Weihua Hu,
Aini Palizhati,
Anuroop Sriram,
Brandon Wood,
Junwoong Yoon,
Devi Parikh,
C. Lawrence Zitnick,
Zachary Ulissi,
Version 0 of Colab Fit Dataset published 2024 via ColabFit
OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.