JMOL is an open-source browser-based HTML5 viewer and stand-alone Java viewer for chemical structures in 3D with features for molecules, crystals, materials, and biomolecules.It also provides support for modelling and animation of atomistic and electronic properties.
CrystalMaker is a visualisation suite for designing and investigating crystal and molecular structures.Peter Brommer and David Quigley (2014) "Automated effective band structures for defective and mismatched supercells." J. It implements the effective band structure method described by Popescu and Zunger doi: 10.1103/PhysRevB.85.085201, and is distributed as part of the CASTEP academic distribution.
bs_sc2pc is a band structure unfolding tool for CASTEP.These properties include the lattice thermal conductivity, joint density of states and the phonon lifetimes. phono3py calculates phonon-phonon interaction and related properties using the supercell approach.phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.
SOLID INTERFACE CRYSTALMAKER CODE