Most of them are open-access such as QE, GPAW, LAMMPS, ALIGNN-FF, ASE, EMT but some could be proprietary such as VASP. Surface energy One of the most common quantities to calculate for bulk materials, surfaces and interfaces is its energy. All the methods mentioned above allow calculation...
Most of them are open-access such as QE, GPAW, LAMMPS, ALIGNN-FF, ASE, EMT but some could be proprietary such as VASP. Surface energy One of the most common quantities to calculate for bulk materials, surfaces and interfaces is its energy. All the methods mentioned above allow calculation...