Nanoworks
Nanoworks is a unified, high-level Python interface for conducting Density Functional Theory (DFT), Molecular Dynamics (MD), and Machine Learning (ML) potential calculations.
It acts as a wrapper and orchestrator for several powerful scientific libraries, making advanced materials simulation accessible through simple command-line tools.
Important
gpaw-tools has evolved and is now called Nanoworks!
The gpaw-tools project began as a script that utilized only ASE and GPAW. Over the course of four years, it evolved into a comprehensive suite leveraging multiple libraries, including ASAP3, Phonopy, Elastic, OpenKIM, and now modern Machine Learning Potentials (MACE, CHGNet, SevenNet).
Core Modules
Nanoworks simplifies complex simulation workflows by providing three specialized solvers:
dftsolve: A robust driver for DFT calculations (PW/LCAO) via GPAW. It handles structure optimization, equations of state, elastic tensors, spin-polarized DOS/Band structure, electron densities, phonon calculations, and optical properties (RPA/BSE).
mdsolve: A fast solver for molecular dynamics and geometric optimization using interatomic potentials via ASAP3 and OpenKIM.
mlsolve: A next-generation solver leveraging machine learning force fields (MACE, CHGNet, SevenNet) for efficient, high-accuracy simulations.
Documentation
Getting Started