strain_adsorption_data_GNN.tar.gz

Dataset of binary copper alloy strained and DFT relaxed catalyst + adsorbate structures, covering 27 small molecule adsorbates. <br>Data is based on the Open Catalyst Dataset本数据集包含经应变处理的二元铜合金，以及经密度泛函理论（DFT）弛豫后的催化剂与吸附质结构，涵盖27种小分子吸附质。本数据集基于开放催化剂数据集（Open Catalyst Dataset）构建。