This project Was developed to analyze changes in local composition of molecular dynamics simulations. Specifically, this project computes and voxelizes local stoichiometry from atomic coordinates, and provides a number of analysis tools to compute and visualize phase separation in multi-component systems. Beyond local composition this project was designed to provide the flexibility to compute and visualize any desired volumetric properties from simulation results in Cartesian coordinates or a Gaussian Cube (GC) file format. Current input file formats are LAMMPS dump files and charge density and local DOS in GC format.
This project is setup to work with OpenCL >= 1.1, OpenGL >= 3.3, C++ >= gnu14, GLFW 3.3, and GLEW 3.2. This project contains additional resources from STB and dearIMGUI. If you use this project and have the oppertunity, please support these amazing opensource projects.