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.

GUI for running simulations with universal MLIPs (MACE, CHGNet, SevenNet, Nequix, ORB, Allegro, MatterSim, UPET, GRACE)

Transfrormation between Cartesian coordinates and redundant internal coordinates

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

Multifunctional geometry optimization tools for quantum chemical calculations

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

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

Browser-native quantum chemistry: RHF, LDA, B3LYP, B3LYP-D3(BJ) with analytical gradients, geometry optimization, PES scans, Hessians, IR/Raman spectra, and RRHO thermochemistry. Pure Rust → WebAssembly, validated against PySCF 2.11.0 across 108 systems with sub-microhartree accuracy.

The project dedicated to development of geometry optimization approach with combination of SQD solver and EWF method.

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.

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.

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

The introduction and molecules with ORCA software.

Analytic nuclear gradients for geometry optimization using STRUCTURES25.

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

Collection of DelphiScript/Pascal automation scripts for Altium Designer, specializing in PCB layout optimization, RF/microwave microstrip taper synthesis, and discrete slice merging into solid regions.

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.

Tiny force-field optimizer for alkanes and cycloalkanes.