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.

GUI for running simulations with universal machine learning interatomic potentials (MACE, CHGNet, SevenNet, Nequix, ORB, MatterSim))

Multifunctional geometry optimization tools for quantum chemical calculations

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)"

The introduction and molecules with ORCA software.

Coherence-modulated gravity: validated τ_coh = 1.4±0.2×10⁻¹² N·m signal via non-minimal coupling ξRΦ². Continuum limit Δτ ≈ 2.6×10⁻¹² N·m. Tabletop feasible with cryogenic torsion balance (~1 hr integration). 61³ convergence validated, 41³ artifact corrected.

GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.

This repository provides a custom optimizer for the Atomistic Simulation Environment (ASE), implementing a Block-BFGS (B-BFGS) algorithm.

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

COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.

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

Scripts for processing CASTEP output files.