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>:,<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：<b>AID/OCELOT</b>：AID_allprop.xyz、ocelot_all_prop.xyz；<b>QM9@XYGJ-OS</b>：qm9_xygjos.xyz；<b>OCELOT@XYGJ-OS</b>：；<b>聚烯烃/烷烃/多环芳烃（PAH）</b>测试体系：polyenes.xyz、alkane.xyz、PHAs.extxyz；源自QM9的<b>键解离能（BDE）</b>数据："all_frags_all_prop.extxyz"包含所有已成功优化的自由基；"cleave_pos_record.pickle"记录QM9分子中潜在的可解离键/原子对；"all_frags_rec.pickle"记录根据"cleave_pos_record.pickle"中的键解离反应生成的碎片索引（<i>*注意：并非所有索引均有效*</i>）；"effective_ids.npy"为有效碎片索引——仅当键解离反应产生的两个碎片均包含在该索引中时，该反应才被视为有效。