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.

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

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

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

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

Transfrormation between Cartesian coordinates and redundant internal coordinates

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

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.