A package for binary and continuous, single and multi-material, truss and continuum, 2D and 3D topology optimization on unstructured meshes using automatic differentiation in Julia.

A Python software package for saddle point optimization and minimization of atomic systems.

Transfrormation between Cartesian coordinates and redundant internal coordinates

Python library for optimizing molecular structures and determining chemical reaction pathways.

Implementation of the vc-sqnm and sqnm optimization algorithms in C++

This sample app shows off some basic chemical operations that are possible in VIKTOR

The implementation of "Joint Texture and Geometry Optimization for RGB-D Reconstruction (CVPR2020)"

Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster

The introduction and molecules with ORCA software.

Python web app that compare, calculate and plot the mathematical differences between 2 sets of atomic coordinates

Scripts for processing CASTEP output files.