X2-GNN data

datasets used for X2-GNN's training and testing<b> AID/OCELOT</b>: AID_allprop.xyz, ocelot_all_prop.xyz,<b> QM9@XYGJ-OS</b>: qm9_xygjos.xyz,<b> OCELOT@XYGJ-OS</b>:ocelot_xygjos.tar.gz,<b>polyene/alkane/PAH</b> test systems: polyenes.xyz, alkane.xyz, PHAs.extxyz,<b>BDE</b> 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"(<i>* note that they are not all effective</i>*)"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如下：**AID/OCELOT**数据集：对应文件为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 Hydrocarbon, PAH）**测试体系：对应文件为polyenes.xyz、alkane.xyz、PHAs.extxyz；源自QM9的键解离能（Bond Dissociation Energy, BDE）数据集："all_frags_all_prop.extxyz"存储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产生的两个碎片均包含于此集合中时，该反应方为有效。