These are medium and long-term projects, regarding
scientific topics, that we aim to implement futurely.
Space group symmetry from the crystal structure
The purpose is to determine the space group symmetry for any crystal
structure, including the relevant elements of symmetry. There exists
already a free Fortran program that does essentially this, needs
to be adapted.
Glass construction using geometry and coordination constraints
Given geometry constraints as dihedral angle and bond length distributions,
and coordination constraints as coordination number distributions, construct
glass systems using random number techniques to calculate the coordinates,
the rings, etc., this way building atomic structures with order at
short distance and disorder at long distance.
These algorithms should consider periodic glass systems, where the cell end
in a given direction should fit with the cell start in the same direction,
including atoms and bonds, which can connect atoms in both ends of the cell.