Table 1 Model hyperparameters including the inner cutoff (rcut,in), 2-, 3-, and 4-body outer cutoffs (rcut,out,2b, rcut,out,3b, and rcut,out,4b, repectively), and Morse variable for distance transformation (λ)
CC | NN | CN | |
|---|---|---|---|
rcut,in | 0.98 | 0.86 | 0.90 |
rcut,out,2b | 5.00 | 8.00 | 5.00 |
rcut,out,3b | 5.00 | 5.00 | 5.00 |
rcut,out,4b | 4.50 | 4.00 | 4.50 |
λ | 1.40 | 1.09 | 1.34 |
