pyiron/pyiron_atomistics

Torch-native, batchable, atomistic simulations.

atomate2 is a library of computational materials science workflows

Generating Deep Potential with Python

Material structure processing software based on ASE (Atomic Simulation Environment)

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.

Tools for machine learnt interatomic potentials

A free and open platform for interactive benchmarking and simulations using machine learning interatomic potentials

An open-source Python package for creating fast and accurate interatomic potentials.

Atomistic machine learning models you can use everywhere for everything