element:
Si
lattice type:
fcc
modelname:
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

{'lattice_constant': 1.6297627519835487, 'cohesive_energy': 5.132565267004667e+24, 'element': 'Si', 'species': 'Si" "Si" "Si" "Si', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 500, 'func_calls': 1459, 'warnflag': 2, 'repeat': 0}