| # ==================== | |
| # Global settings | |
| # ==================== | |
| units metal | |
| atom_style atomic | |
| atom_modify map yes | |
| newton on | |
| # ==================== | |
| # Structure | |
| # ==================== | |
| read_data initial.data | |
| # ==================== | |
| # Potential | |
| # ==================== | |
| pair_style mace | |
| # the elements need to match the order in the data file | |
| pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt H Ni | |