narupatools.ase.calculators¶
Various ASE calculators for debugging and simple systems.
ASE delegates the calculation of energy, forces, charges and few other properties to a ‘calculator’, which can be equated to a forcefield in other engines.
Various ASE calculators for debugging and simple systems.
ASE delegates the calculation of energy, forces, charges and few other properties to a ‘calculator’, which can be equated to a forcefield in other engines.