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_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst composition and unseen adsorbate. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.