geometry-optimization 开源项目推荐（27 个）

JuliaTopOpt /TopOpt.jl

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.

zadorlab /sella

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

bracerino /uMLIP-Interactive

Interface for simulations and standalone Python script generation with universal machine-learning interatomic potentials (MACE, CHGNet, SevenNet, NequIP, ORB, Allegro, MatterSim, UPET, GRACE, UMA, ALIGNN-FF)

RMeli /irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

theochem /gopt

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

ss0832 /MultiOptPy

Multifunctional geometry optimization tools for quantum chemical calculations

moritzgubler /vc-sqnm

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

t-0hmura /orca-mlips

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

ExaPsi /IQCP

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.

t-0hmura /g16-mlips

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

MIQuLab /ewf-geom-opt

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

viktor-platform /sample-molecule-visualization

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

bracerino /convergence-vasp-gui

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

Fedelau /complax

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

AiuRat /altium-scripts

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.

sciai-lab /structures25-nuclear-gradients

Analytic nuclear gradients for geometry optimization using STRUCTURES25.

yanqingan /JointTG

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

m-rauen /Coordinates_Analyzer

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

DawsonInstitute /coherence-gravity-coupling

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.

linjing-lab /orca-intro

The introduction and molecules with ORCA software.