Ase Python Packages

molify

Create atomistic structures with ASE, rdkit and packmol

dftd3

Library first implementation of the D3 dispersion correction

deepmd-kit

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

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

atomistics

Interfaces for atomistic simulation codes and workflows

structuretoolkit

build, analyse and visualise atomistic structures for materials science

opengsq

🐍 OpenGSQ - Python library for querying game servers

ase-rsirfo

Restricted-Step Image Rational Function Optimisation (RS-I-RFO) implemented as a drop-in ase.optimize subclass.

pygfnff

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

pyiron

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

vpmdk

Run machine-learning potentials using VASP style inputs.

pygfn0

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff

asedftk

DFTK-based calculator for ASE

organisms

This program is designed to perform a genetic algorithm global optimisation for nanoclusters.

thunder-ase

ASE calculator interface for FIREBALL code

colourswatch

Use this module to read, and write to a number of colour palette file formats

batoms

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

deepmd-kit-cu11

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

ase-quantumespresso

ASE Calculators for Quantum ESPRESSO

maze-sim

This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate the calculations required to determine their properties.

amorphgen

A Python package for amorphous structure generation by melt-quench simulation and random placement.

eam-cream-python

Compute-shader Rust EAM Atomistics — GPU-accelerated molecular dynamics force engine

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

ase-notebook

Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook