ase

A deep learning package for many-body potential energy representation and molecular dynamics

pyiron - an integrated development environment (IDE) for computational materials science.

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Python module for drawing and rendering beautiful atoms and molecules using Blender.

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.

AdoNetCore.AseClient - a .NET Core DB Provider for SAP ASE

Mobile App Analysis and Testing Literature

Python Suite for Advanced General Ensemble Simulations

A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

Library first implementation of the D3 dispersion correction

Generating Deep Potential with Python

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Nodes Differences Between Shadergraph And AmplifyShaderEditor

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

🎨 Read, Inspect, Manipulate, and Save (ASE-only for save) Color Swatch Files

A color palette/gradient reader/writer for a growing set of file formats. Swift (macOS, iOS, tvOS, watchoOS, macCatalyst, Linux)

​🖌️ Cross-platform color palette manager for Procreate (.swatches), Adobe (.ase), CSS, Figma, and more. Import, edit, and export across Web, Desktop, Mobile, and CLI. Formerly "Swatches to ASE".

Import colors from macOS CLR, Photoshop ACO/ACT, Illustrator ASE, GIMP GPL, Sketch, Text file to Sketch color variables.

Advanced ASE Transition State Tools for ABACUS and Deep-Potential

Python library designed for querying game servers. It supports 49 different query protocols and has been downloaded over 101,000 times.