X2-GNN data

datasets used for X2-GNN's training and testing AID/OCELOT: AID_allprop.xyz, ocelot_all_prop.xyz, QM9@XYGJ-OS: qm9_xygjos.xyz, OCELOT@XYGJ-OS:ocelot_xygjos.tar.gz,polyene/alkane/PAH test systems: polyenes.xyz, alkane.xyz, PHAs.extxyz,BDE data derived from QM9: "all_frags_all_prop.extxyz" is all radicals that has been successfully optimized"cleave_pos_record.pickle" records the potential dissociable bond/atom-pairs in QM9 molecules"all_frags_rec.pickle" records the indices of fragments generated according to the bond dissociation reaction in "cleave_pos_record.pickle"(* note that they are not all effective*)"effective_ids.npy" effective fragments indices, a bond dissociation reaction is effective only if both fragments are in it.

用于X2-GNN训练与测试的数据集包含以下内容：AID/OCELOT数据集包含AID_allprop.xyz、ocelot_all_prop.xyz；QM9@XYGJ-OS数据集对应文件为qm9_xygjos.xyz；OCELOT@XYGJ-OS数据集对应文件为ocelot_xygjos.tar.gz；多烯/烷烃/多环芳烃（Polycyclic Aromatic Hydrocarbons, PAH）测试系统数据集包含polyenes.xyz、alkane.xyz、PHAs.extxyz；源自QM9的键解离能（Bond Dissociation Energy, BDE）数据集相关文件包括：all_frags_all_prop.extxyz收录所有已完成结构优化的自由基，cleave_pos_record.pickle记录了QM9分子中潜在可解离的化学键与原子对，all_frags_rec.pickle记录了依据cleave_pos_record.pickle中的键解离反应生成的碎片索引，注：并非所有生成的碎片均有效，effective_ids.npy为有效碎片索引集合，仅当某一键解离反应的两个碎片均包含于此集合中时，该反应才被视为有效。