Goal: One problem is to represent mineral crystals in a computable way using Wolfram Language and to develop an analogous representation for crystals as there is for molecules. The goal is to develop and implement a data structure that contains the necessary data for the construction of computational 3D models of crystals and to compute geometrical properties. To do this, we first obtain examples of crystal data to determine the scope that needs to be supported, then design a data structure, implement examples of structural data that were obtained in step one, and lastly demonstrate the usability of the implementation by 3D representation of the crystalline structure and computation of geometric properties of minerals and crystals of organic molecules. Main Results: The project successfully demonstrated the feasibility of interpreting crystallographic data from minerals and organic crystals, by recreating crystalline networks and their representations both in the form of data and 3D graphics. For that, specialized functions were developed using Wolfram Language for this task, they are: CrystalLattice, CrystalLatticeValue, CrystalLatticeModify and CrystalLatticePlot3D. A new type of computable object, the CrystalLattice object, was developed along with it, which contains information from the .CIF files originating from the real experiments carried out with electron diffraction on minerals and organic crystals. Future Work: This is only the first version of this innovative project, which can be improved and added to in future implementations, such as options, features and even performance of functions already developed. There is a large field of study where this project can be used, including, in the future, the possibility of editing crystalline molecules that will enable developers of new materials to view and test different properties of their work. WOLFRAM SUMMER SCHOOL 2020
