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:

1. "all_frags_all_prop.extxyz" is all radicals that has been successfully optimized
2. "cleave_pos_record.pickle" records the potential dissociable bond/atom-pairs in QM9 molecules
3. "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*)
4. "effective_ids.npy" effective fragments indices, a bond dissociation reaction is effective only if both fragments are in it.