Create 3D atomistic models

Atomes regroups several tools that can help the scientist to design materials, including several standard edition features: molecular library, mouse edition (motion, rotation) of selected atoms or objects, box parametrization tools (cell edition, add extra cells, adjust density …).
Atomes also provides a number of advanced and innovative tools:

  • Crystal builder:

Atomes’s crystal builder allows to build structure, or super-structure using any of the 230 space groups. Not only atoms, but also molecular fragments can be used to create the model. Furthemore, it offers several possibilities to handle occupancy, and/or overlapping, so that it is possible to easily create crystalline structures with encapsulated molecules.

Building a toluene C60 encapsulated diamond like structure.
  • Surface creation and passivation:

Atomes provides a tool to cut parallelepiped, cylindrical or spherical slabs into the material. Orientation, size, position and chemistry of the slab can be precisely controlled, and bridging atoms can be replaced by user defined objects (atoms or molecules) allowing to passivate the newly created surface.

Creating a spherical surface on the edges of the simulation box, and passivating the surface using S atoms and H20 molecules
  • Advanced model edition window:

this tools allows to precisely move, remove, replace any atom(s) or group of atoms in the model. In each case the action can be performed either extremely precisely, or, completely randomly which is a way to generate defects and create disordered materials.