Ase Python Packages

molify

Create atomistic structures with ASE, rdkit and packmol

deepmd-kit

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

dftd3

Library first implementation of the D3 dispersion correction

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

Python library designed for querying game servers. It supports 49 different query protocols and has been downloaded over 93,000 times.

pygfnff

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

pygfn0

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

pyiron

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

asedftk

ASE-compatible calculator for DFTK

amorphgen

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

organisms

The Otago Research Genetic Algorithm for Nanoclusters, Including Structural Methods and Similarity (Organisms) program is a genetic algorithm designed to globally optimise nanoclusters (also known as clusters or nanoparticles)

batoms

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

colourswatch

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

deepmd-kit-cu11

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

thunder-ase

ASE calculator interface for FIREBALL code

ase-rsirfo

Restricted-Step Image Rational Function Optimisation (RS-I-RFO) as an ASE Optimizer subclass

maze-sim

Multiscale Zeolite Atomic simulation Environment (MAZE)

vpmdk

Run machine-learning potentials using VASP style inputs.

ase-quantumespresso

ASE calculators for Quantum ESPRESSO

gdpx

Generating Deep Potential with Python

ase-notebook

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

xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).