ccp4 cif crystallography mmcif molecular-structures mtz pdb-files protein-structure structural-biology

cif cifs crystal-structure crystallography optimade poscar symmetry threejs

ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp