gdb-reaction-classes

Reaction classes of the GDB7-22-TS set

• 1_gdb-classes.py for each reaction determines its class based on the breaking/forming bonds.
  • signatures.dat — reaction classes.
  • signatures-skip-H2.dat — reaction classes ($\mathrm{H}_2} abstraction ignored)
• 2_class-errors.py saves the input data for the Gnuplot script.
  • class-errors-cv10-gdb-inv-random-noH-dft-true-ns64-nv64-d32-l2-vector-diff-both.123.dat
  • class-errors-cv10-gdb-inv-random-withH-dft-true-ns64-nv64-d32-l2-vector-diff-both.123.dat
• class-errors.gp: the Gnuplot script.
  • class-errors.png: the plot.

• class-indices.py prints class index instead of class signature.
  • class_indices.dat is used by ../repr/dim-reduction.gdb.equireact.py