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, PET-MAD))

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

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

The introduction and molecules with ORCA software.

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

Modified gravity framework exploring coherence-field coupling (ξRΦ²), curvature-EM coupling (κ_R RF²), and BSM parameter space (dark photon, axion). Validated 3D solver, null-result constraints, tabletop feasibility analysis.

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

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.

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

Scripts for processing CASTEP output files.