MolekuLab is a MatLab script with a Graphical User Interface. It is mainly designed to create, edit and export different kind of molecular structures. The manipulation of the structure’s elements is facilitated by special functions making use of the high level programming language of MatLab. Although no MatLab knowledge is necessary to use the program, it makes the first steps easier.
- user defined basis sets for building periodic structures
- making selections by conditions on the elements, on atomic coordinates, on indices or on any logical combination of these
- making selections interactively by clicking on the atoms
- manipulation of atoms and geometrical transformations including: add / remove / set type / copy / move / rotate / align
- manipulation of atomic coordinates by equations
- displaying coordinates, distances and angles
- displaying neighbouring unit cells
- usual MatLab display tools: rotation, zoom, etc...
- highly customizable preparation of all the input files for a Siesta calculation http://www.nanotec.es/products/siesta.php
- import to / export from xyz format
- export as image
- unlimited undo/redo functions
- customizable representation of the elements
- tooltips and detailed help menu