CMOL

Energy Vector Diagram Method
Energy Vector Diagram method provides ab initio methodology for analysis of inter-molecular interactions in molecular crystals. With set of Python scripts energy vector diagram of crystal structure could be constructed starting from proper CIF file with now disorder or similar shortcomings in following steps:
  • Normalize of positions of hydrogen atoms;
  • For each symmetry unique molecule, build first coordination sphere;
  • For each molecule from first coordination sphere, calculate interaction energy with base molecule;

  • In the crystal structure, build set of vectors starting from geometrical center of base molecule, pointing to centers of neighboring molecules, with lenght Rij = Eij * Dij / 2Emax;
  • Visualize resulted diagram.