density == supercell_2.density Bulk structures from existing database There are more than 50 databases available in the JARVIS-Tools. These can be used to easily obtain a structure, e.g. for Silicon (JVASP-1002): from jarvis.tasks.lammps.lammps import LammpsJob, JobFactory from jarvis.core...
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...