# generate training-data / reference
H2_dist_0.7_pao.inp               11     2e-13     -1.162990066005036
H2_dist_0.9_pao.inp               11     2e-13     -1.153696829898623
H2_dist_1.2_pao.inp               11     2e-13     -1.105593015894113
#
# predict mid-point using machine learning
H2_dist_0.9_GP.inp                11     1e-4      -1.153696829898623
H2_dist_0.9_NN.inp                11     1e-4      -1.153696829898623
H2_dist_0.9_LAZY.inp              11     5e-4      -1.153696829898623
#
# check forces
H2_GP_pot_checkforces.inp          0  
H2_GP_overlap_checkforces.inp      0  
H2_GP_r12_checkforces.inp          0
H2_LAZY_checkforces.inp            0
H2_NN_r12_checkforces.inp          0
#
#EOF
